2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid

C40H37N7O9S2 — CID 135312041

About 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid

2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid (PubChem CID 135312041) has the molecular formula C40H37N7O9S2 and a molecular weight of 823.91 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid.

Molecular Properties

• Compound Name: 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid
• PubChem CID: 135312041
• Molecular Formula: C40H37N7O9S2
• Molecular Weight: 823.91 g/mol
• Exact Mass: 823.21
• IUPAC Name: 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid
• SMILES: COC(=O)c1nc2c(-c3ccc(S(=O)O)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2[nH]1
• InChI: InChI=1S/C40H37N7O9S2/c1-53-28-14-8-25(9-15-28)22-46(23-26-10-16-29(54-2)17-11-26)58(51,52)37-34(57(49)50)21-20-31(32-6-5-7-33-36(32)42-39(41-33)40(48)56-4)35(37)38-43-45-47(44-38)24-27-12-18-30(55-3)19-13-27/h5-21H,22-24H2,1-4H3,(H,41,42)(H,49,50)
• InChIKey: VGKZREAMLSLTEE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 200.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.91
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid?

The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid (CID 135312041) is 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid.

What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid?

The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid is COC(=O)c1nc2c(-c3ccc(S(=O)O)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 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid?

The InChIKey is VGKZREAMLSLTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N7O9S2/c1-53-28-14-8-25(9-15-28)22-46(23-26-10-16-29(54-2)17-11-26)58(51,52)37-34(57(49)50)21-20-31(32-6-5-7-33-36(32)42-39(41-33)40(48)56-4)35(37)38-43-45-47(44-38)24-27-12-18-30(55-3)19-13-27/h5-21H,22-24H2,1-4H3,(H,41,42)(H,49,50).

What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid?

2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid has a molecular weight of 823.91 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-methoxycarbonyl-1H-benzimidazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfinic acid is sourced from PubChem (CID 135312041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).