C129H123N29O30S7 — CID 157110537
2-[(4-acetamidophenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(1-aminoethenylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;bis(2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide) (PubChem CID 157110537) has the molecular formula C129H123N29O30S7 and a molecular weight of 2784.04 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(1-aminoethenylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;bis(2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide).
| Compound Name | 2-[(4-acetamidophenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(1-aminoethenylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;bis(2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide) |
|---|---|
| PubChem CID | 157110537 |
| Molecular Formula | C129H123N29O30S7 |
| Molecular Weight | 2784.04 g/mol |
| Exact Mass | 2781.70 |
| IUPAC Name | 2-[(4-acetamidophenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(1-aminoethenylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate;bis(2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide) |
| SMILES | C.C=C(N)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.CCC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.CCC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.COC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.NC(=O)c1cccc2[nH]c(CS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12.NC(=O)c1cccc2[nH]c(CS(=O)(=O)c3ccc(NC(=O)Oc4ccccc4)cc3)nc12 |
| InChI | InChI=1S/C22H18N4O5S.C19H16N4O5S.2C18H18N4O4S.C17H17N5O3S.C17H16N4O5S.C17H16N4O4S.CH4/c23-21(27)17-7-4-8-18-20(17)26-19(25-18)13-32(29,30)16-11-9-14(10-12-16)24-22(28)31-15-5-2-1-3-6-15;20-19(26)13-2-1-3-14-18(13)22-15(21-14)10-29(27,28)12-6-4-11(5-7-12)23-16(24)8-9-17(23)25;2*1-2-16(23)20-11-6-8-12(9-7-11)27(25,26)10-15-21-14-5-3-4-13(18(19)24)17(14)22-15;1-10(18)20-11-5-7-12(8-6-11)26(24,25)9-15-21-14-4-2-3-13(17(19)23)16(14)22-15;1-26-17(23)19-10-5-7-11(8-6-10)27(24,25)9-14-20-13-4-2-3-12(16(18)22)15(13)21-14;1-10(22)19-11-5-7-12(8-6-11)26(24,25)9-15-20-14-4-2-3-13(17(18)23)16(14)21-15;/h1-12H,13H2,(H2,23,27)(H,24,28)(H,25,26);1-7H,8-10H2,(H2,20,26)(H,21,22);2*3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22);2-8,20H,1,9,18H2,(H2,19,23)(H,21,22);2-8H,9H2,1H3,(H2,18,22)(H,19,23)(H,20,21);2-8H,9H2,1H3,(H2,18,23)(H,19,22)(H,20,21);1H4 |
| InChIKey | AGUKBZVJULJJBB-UHFFFAOYSA-N |
| XLogP | 14.03 |
| TPSA | 980.76 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2784.04 |
| LogP ≤ 5 | 14.03 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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