Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate
C47H50N8O11S2 — CID 135150225
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(-c3ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2[nH]1
InChIInChI=1S/C47H50N8O11S2/c1-47(2,3)66-46(57)48-25-26-67(58,59)39-24-23-36(37-9-8-10-38-41(37)50-44(49-38)45(56)65-7)40(43-51-53-55(52-43)29-32-15-21-35(64-6)22-16-32)42(39)68(60,61)54(27-30-11-17-33(62-4)18-12-30)28-31-13-19-34(63-5)20-14-31/h8-24H,25-29H2,1-7H3,(H,48,57)(H,49,50)
InChIKeyNNKWLZMPBVQTMC-UHFFFAOYSA-N
MW967.10 g/mol
LogP6.43
Rot. Bonds18
About Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate
Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate (PubChem CID 135150225) has the molecular formula C47H50N8O11S2 and a molecular weight of 967.10 g/mol. Its IUPAC name is methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate.
Molecular Properties
| Compound Name | Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate |
|---|---|
| PubChem CID | 135150225 |
| Molecular Formula | C47H50N8O11S2 |
| Molecular Weight | 967.10 g/mol |
| Exact Mass | 966.30 |
| IUPAC Name | methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate |
| SMILES | COC(=O)c1nc2c(-c3ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2[nH]1 |
| InChI | InChI=1S/C47H50N8O11S2/c1-47(2,3)66-46(57)48-25-26-67(58,59)39-24-23-36(37-9-8-10-38-41(37)50-44(49-38)45(56)65-7)40(43-51-53-55(52-43)29-32-15-21-35(64-6)22-16-32)42(39)68(60,61)54(27-30-11-17-33(62-4)18-12-30)28-31-13-19-34(63-5)20-14-31/h8-24H,25-29H2,1-7H3,(H,48,57)(H,49,50) |
| InChIKey | NNKWLZMPBVQTMC-UHFFFAOYSA-N |
| XLogP | 6.43 |
| TPSA | 236.12 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 967.10 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate?
The IUPAC name of Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate (CID 135150225) is methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2c(-c3ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2[nH]1.
What is the InChIKey of Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate?
The InChIKey is NNKWLZMPBVQTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N8O11S2/c1-47(2,3)66-46(57)48-25-26-67(58,59)39-24-23-36(37-9-8-10-38-41(37)50-44(49-38)45(56)65-7)40(43-51-53-55(52-43)29-32-15-21-35(64-6)22-16-32)42(39)68(60,61)54(27-30-11-17-33(62-4)18-12-30)28-31-13-19-34(63-5)20-14-31/h8-24H,25-29H2,1-7H3,(H,48,57)(H,49,50).
What are the key properties of Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate?
Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate has a molecular weight of 967.10 g/mol, XLogP of 6.43, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 135150225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 135150225 — identifiers, structure, computed properties (public domain)
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