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

C32H31N3O5S — CID 67697513

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C32H31N3O5S/c1-2-21(17-20-9-4-3-5-10-20)28-19-27(36)30(31(37)40-28)29(22-15-16-22)23-11-8-12-24(18-23)35-41(38,39)32-33-25-13-6-7-14-26(25)34-32/h3-14,18-19,21-22,29,35-36H,2,15-17H2,1H3,(H,33,34)
InChIKeyXPWFMCPUXBMPJU-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.30
Rot. Bonds10

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 67697513) 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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID67697513
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C32H31N3O5S/c1-2-21(17-20-9-4-3-5-10-20)28-19-27(36)30(31(37)40-28)29(22-15-16-22)23-11-8-12-24(18-23)35-41(38,39)32-33-25-13-6-7-14-26(25)34-32/h3-14,18-19,21-22,29,35-36H,2,15-17H2,1H3,(H,33,34)
InChIKeyXPWFMCPUXBMPJU-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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 67697513) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is XPWFMCPUXBMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-2-21(17-20-9-4-3-5-10-20)28-19-27(36)30(31(37)40-28)29(22-15-16-22)23-11-8-12-24(18-23)35-41(38,39)32-33-25-13-6-7-14-26(25)34-32/h3-14,18-19,21-22,29,35-36H,2,15-17H2,1H3,(H,33,34).
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 67697513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).