6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide

C35H34N4O4S — CID 159106386

IUPAC6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C35H34N4O4S/c1-24-15-17-26(18-16-24)34-33(35(40)36-2)28-21-27(25-11-5-4-6-12-25)31(22-32(28)43-34)39(44(3,41)42)20-10-9-19-38-23-37-29-13-7-8-14-30(29)38/h4-8,11-18,21-23H,9-10,19-20H2,1-3H3,(H,36,40)
InChIKeyNBTJTRFTIQAKRW-UHFFFAOYSA-N
MW606.75 g/mol
LogP7.03
Rot. Bonds10

About 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide

6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 159106386) has the molecular formula C35H34N4O4S and a molecular weight of 606.75 g/mol. Its IUPAC name is 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID159106386
Molecular FormulaC35H34N4O4S
Molecular Weight606.75 g/mol
Exact Mass606.23
IUPAC Name6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C35H34N4O4S/c1-24-15-17-26(18-16-24)34-33(35(40)36-2)28-21-27(25-11-5-4-6-12-25)31(22-32(28)43-34)39(44(3,41)42)20-10-9-19-38-23-37-29-13-7-8-14-30(29)38/h4-8,11-18,21-23H,9-10,19-20H2,1-3H3,(H,36,40)
InChIKeyNBTJTRFTIQAKRW-UHFFFAOYSA-N
XLogP7.03
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide
CID 123442776
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
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
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
CID 159026185
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide
CID 161306924
6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159839290

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide (CID 159106386) is 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is NBTJTRFTIQAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4S/c1-24-15-17-26(18-16-24)34-33(35(40)36-2)28-21-27(25-11-5-4-6-12-25)31(22-32(28)43-34)39(44(3,41)42)20-10-9-19-38-23-37-29-13-7-8-14-30(29)38/h4-8,11-18,21-23H,9-10,19-20H2,1-3H3,(H,36,40).
What are the key properties of 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide?
6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 606.75 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159106386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).