7LR
N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
| Created: | 2016-12-13 |
| Last modified: | 2017-06-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 0 |
| Bond Count | 51 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-[3-[(2-azanyl-2-oxidanylidene-ethyl)-methylsulfonyl-amino]-5-chloranyl-phenyl]ethanamide |
| Formula | C18 H19 Cl N6 O4 S |
| Molecular Weight | 450.899 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N |
| Canonical SMILES | CACTVS | 3.385 | C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N |
| InChI | InChI | 1.03 | InChI=1S/C18H19ClN6O4S/c1-30(28,29)25(9-16(20)26)13-5-10(4-11(19)7-13)6-17(27)22-12-2-3-14-15(8-12)24-18(21)23-14/h2-5,7-8H,6,9H2,1H3,(H2,20,26)(H,22,27)(H3,21,23,24) |
| InChIKey | InChI | 1.03 | YEZPHSBANAZNOO-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 129009697 |
