6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide

C30H30N2O4S — CID 159839290

IUPAC6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C3C=CCCC3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C30H30N2O4S/c1-20-14-16-22(17-15-20)29-28(30(33)31-2)25-18-24(21-10-6-4-7-11-21)26(19-27(25)36-29)32(37(3,34)35)23-12-8-5-9-13-23/h4,6-8,10-12,14-19,23H,5,9,13H2,1-3H3,(H,31,33)
InChIKeyPJVLSAABBBGVTR-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.31
Rot. Bonds6

About 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide

6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 159839290) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID159839290
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C3C=CCCC3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C30H30N2O4S/c1-20-14-16-22(17-15-20)29-28(30(33)31-2)25-18-24(21-10-6-4-7-11-21)26(19-27(25)36-29)32(37(3,34)35)23-12-8-5-9-13-23/h4,6-8,10-12,14-19,23H,5,9,13H2,1-3H3,(H,31,33)
InChIKeyPJVLSAABBBGVTR-UHFFFAOYSA-N
XLogP6.31
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
CID 159026185
6-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159896460
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide
CID 161306924
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
N,5-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 10333083
6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159106386
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677

Frequently Asked Questions

What is the IUPAC name of 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide (CID 159839290) is 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C3C=CCCC3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is PJVLSAABBBGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-20-14-16-22(17-15-20)29-28(30(33)31-2)25-18-24(21-10-6-4-7-11-21)26(19-27(25)36-29)32(37(3,34)35)23-12-8-5-9-13-23/h4,6-8,10-12,14-19,23H,5,9,13H2,1-3H3,(H,31,33).
What are the key properties of 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159839290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).