N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide

C34H33FN4O3S — CID 123442776

IUPACN-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33FN4O3S/c1-36-22-29-28-20-27(24-10-4-3-5-11-24)32(21-33(28)42-34(29)25-14-16-26(35)17-15-25)39(43(2,40)41)19-9-8-18-38-23-37-30-12-6-7-13-31(30)38/h3-7,10-17,20-21,23,36H,8-9,18-19,22H2,1-2H3
InChIKeyQRRJCSLAJPULMC-UHFFFAOYSA-N
MW596.73 g/mol
LogP7.22
Rot. Bonds11

About N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide

N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 123442776) has the molecular formula C34H33FN4O3S and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide
PubChem CID123442776
Molecular FormulaC34H33FN4O3S
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC NameN-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33FN4O3S/c1-36-22-29-28-20-27(24-10-4-3-5-11-24)32(21-33(28)42-34(29)25-14-16-26(35)17-15-25)39(43(2,40)41)19-9-8-18-38-23-37-30-12-6-7-13-31(30)38/h3-7,10-17,20-21,23,36H,8-9,18-19,22H2,1-2H3
InChIKeyQRRJCSLAJPULMC-UHFFFAOYSA-N
XLogP7.22
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 57.22
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

6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159106386
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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
CID 123483126
2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53377980
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide (CID 123442776) is N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide is CNCc1c(-c2ccc(F)cc2)oc2cc(N(CCCCn3cnc4ccccc43)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is QRRJCSLAJPULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O3S/c1-36-22-29-28-20-27(24-10-4-3-5-11-24)32(21-33(28)42-34(29)25-14-16-26(35)17-15-25)39(43(2,40)41)19-9-8-18-38-23-37-30-12-6-7-13-31(30)38/h3-7,10-17,20-21,23,36H,8-9,18-19,22H2,1-2H3.
What are the key properties of N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide?
N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 596.73 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 123442776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).