N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide

C31H35NO4S — CID 158209105

IUPACN-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCC(C)C)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C31H35NO4S/c1-6-28(33)30-26-19-25(23-12-8-7-9-13-23)27(32(37(5,34)35)18-10-11-21(2)3)20-29(26)36-31(30)24-16-14-22(4)15-17-24/h7-9,12-17,19-21H,6,10-11,18H2,1-5H3
InChIKeyPOCJPFYOLZNENN-UHFFFAOYSA-N
MW517.69 g/mol
LogP7.87
Rot. Bonds10

About N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide

N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 158209105) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
PubChem CID158209105
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC NameN-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCC(C)C)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C31H35NO4S/c1-6-28(33)30-26-19-25(23-12-8-7-9-13-23)27(32(37(5,34)35)18-10-11-21(2)3)20-29(26)36-31(30)24-16-14-22(4)15-17-24/h7-9,12-17,19-21H,6,10-11,18H2,1-5H3
InChIKeyPOCJPFYOLZNENN-UHFFFAOYSA-N
XLogP7.87
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159106386
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158603431
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
CID 159026185
N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161381121

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide (CID 158209105) is N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCC(C)C)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is POCJPFYOLZNENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-6-28(33)30-26-19-25(23-12-8-7-9-13-23)27(32(37(5,34)35)18-10-11-21(2)3)20-29(26)36-31(30)24-16-14-22(4)15-17-24/h7-9,12-17,19-21H,6,10-11,18H2,1-5H3.
What are the key properties of N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 517.69 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 158209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).