3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C38H35BrN8O5S — CID 118257196

IUPAC3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Br)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H35BrN8O5S/c1-50-27-13-7-24(8-14-27)21-46(22-25-9-15-28(51-2)16-10-25)53(48,49)36-32(39)20-19-30(31-5-4-6-33-35(31)42-38(40)41-33)34(36)37-43-45-47(44-37)23-26-11-17-29(52-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,40,41,42)
InChIKeyFLEBPHZLRWCWGQ-UHFFFAOYSA-N
MW795.72 g/mol
LogP6.69
Rot. Bonds13

About 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118257196) has the molecular formula C38H35BrN8O5S and a molecular weight of 795.72 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID118257196
Molecular FormulaC38H35BrN8O5S
Molecular Weight795.72 g/mol
Exact Mass794.16
IUPAC Name3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Br)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H35BrN8O5S/c1-50-27-13-7-24(8-14-27)21-46(22-25-9-15-28(51-2)16-10-25)53(48,49)36-32(39)20-19-30(31-5-4-6-33-35(31)42-38(40)41-33)34(36)37-43-45-47(44-37)23-26-11-17-29(52-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,40,41,42)
InChIKeyFLEBPHZLRWCWGQ-UHFFFAOYSA-N
XLogP6.69
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118257196) is 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(Br)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is FLEBPHZLRWCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BrN8O5S/c1-50-27-13-7-24(8-14-27)21-46(22-25-9-15-28(51-2)16-10-25)53(48,49)36-32(39)20-19-30(31-5-4-6-33-35(31)42-38(40)41-33)34(36)37-43-45-47(44-37)23-26-11-17-29(52-3)18-12-26/h4-20H,21-23H2,1-3H3,(H3,40,41,42).
What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 795.72 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).