N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

C31H35N3O6S — CID 54732896

IUPACN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H35N3O6S/c1-2-20(16-19-12-14-39-15-13-19)27-18-26(35)29(30(36)40-27)28(21-10-11-21)22-6-5-7-23(17-22)34-41(37,38)31-32-24-8-3-4-9-25(24)33-31/h3-9,17-21,28,34-35H,2,10-16H2,1H3,(H,32,33)
InChIKeyFJLRWSQCOWCGTM-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.87
Rot. Bonds10

About N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54732896) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54732896
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H35N3O6S/c1-2-20(16-19-12-14-39-15-13-19)27-18-26(35)29(30(36)40-27)28(21-10-11-21)22-6-5-7-23(17-22)34-41(37,38)31-32-24-8-3-4-9-25(24)33-31/h3-9,17-21,28,34-35H,2,10-16H2,1H3,(H,32,33)
InChIKeyFJLRWSQCOWCGTM-UHFFFAOYSA-N
XLogP5.87
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54732896) is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCC(CC1CCOCC1)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-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is FJLRWSQCOWCGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-2-20(16-19-12-14-39-15-13-19)27-18-26(35)29(30(36)40-27)28(21-10-11-21)22-6-5-7-23(17-22)34-41(37,38)31-32-24-8-3-4-9-25(24)33-31/h3-9,17-21,28,34-35H,2,10-16H2,1H3,(H,32,33).
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 577.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54732896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).