3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C34H35N9O4S — CID 118256890

IUPAC3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(CC3CNC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H35N9O4S/c1-46-26-9-3-21(4-10-26)19-37-48(44,45)32-25(15-23-17-36-18-23)7-13-28(24-8-14-29-30(16-24)39-34(35)38-29)31(32)33-40-42-43(41-33)20-22-5-11-27(47-2)12-6-22/h3-14,16,23,36-37H,15,17-20H2,1-2H3,(H3,35,38,39)
InChIKeyGPTCUCZKKAZMGE-UHFFFAOYSA-N
MW665.78 g/mol
LogP3.77
Rot. Bonds12

About 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118256890) has the molecular formula C34H35N9O4S and a molecular weight of 665.78 g/mol. Its IUPAC name is 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID118256890
Molecular FormulaC34H35N9O4S
Molecular Weight665.78 g/mol
Exact Mass665.25
IUPAC Name3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(CC3CNC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H35N9O4S/c1-46-26-9-3-21(4-10-26)19-37-48(44,45)32-25(15-23-17-36-18-23)7-13-28(24-8-14-29-30(16-24)39-34(35)38-29)31(32)33-40-42-43(41-33)20-22-5-11-27(47-2)12-6-22/h3-14,16,23,36-37H,15,17-20H2,1-2H3,(H3,35,38,39)
InChIKeyGPTCUCZKKAZMGE-UHFFFAOYSA-N
XLogP3.77
TPSA174.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118256890) is 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2c(CC3CNC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is GPTCUCZKKAZMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O4S/c1-46-26-9-3-21(4-10-26)19-37-48(44,45)32-25(15-23-17-36-18-23)7-13-28(24-8-14-29-30(16-24)39-34(35)38-29)31(32)33-40-42-43(41-33)20-22-5-11-27(47-2)12-6-22/h3-14,16,23,36-37H,15,17-20H2,1-2H3,(H3,35,38,39).
What are the key properties of 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 665.78 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3H-benzimidazol-5-yl)-6-(azetidin-3-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118256890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).