N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

C32H31N3O5S — CID 70079777

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)c1ccccc1
InChIInChI=1S/C32H31N3O5S/c1-2-20(21-9-4-3-5-10-21)18-25-19-28(36)30(31(37)40-25)29(22-15-16-22)23-11-8-12-24(17-23)35-41(38,39)32-33-26-13-6-7-14-27(26)34-32/h3-14,17,19-20,22,29,35-36H,2,15-16,18H2,1H3,(H,33,34)
InChIKeyJNTAMKIGZKHTMN-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.30
Rot. Bonds10

About N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 70079777) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID70079777
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)c1ccccc1
InChIInChI=1S/C32H31N3O5S/c1-2-20(21-9-4-3-5-10-21)18-25-19-28(36)30(31(37)40-25)29(22-15-16-22)23-11-8-12-24(17-23)35-41(38,39)32-33-26-13-6-7-14-27(26)34-32/h3-14,17,19-20,22,29,35-36H,2,15-16,18H2,1H3,(H,33,34)
InChIKeyJNTAMKIGZKHTMN-UHFFFAOYSA-N
XLogP6.30
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 70079777) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCC(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)c1ccccc1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is JNTAMKIGZKHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-2-20(21-9-4-3-5-10-21)18-25-19-28(36)30(31(37)40-25)29(22-15-16-22)23-11-8-12-24(17-23)35-41(38,39)32-33-26-13-6-7-14-27(26)34-32/h3-14,17,19-20,22,29,35-36H,2,15-16,18H2,1H3,(H,33,34).
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 569.68 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 70079777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).