N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide

C34H33FN2O4S — CID 157274343

IUPACN-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)Cc3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33FN2O4S/c1-4-31(38)33-29-21-28(25-13-9-6-10-14-25)30(22-32(29)41-34(33)26-15-17-27(35)18-16-26)37(42(3,39)40)20-19-36(2)23-24-11-7-5-8-12-24/h5-18,21-22H,4,19-20,23H2,1-3H3
InChIKeyAYXKATQKZMZUEH-UHFFFAOYSA-N
MW584.71 g/mol
LogP7.40
Rot. Bonds11

About N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide

N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 157274343) has the molecular formula C34H33FN2O4S and a molecular weight of 584.71 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
PubChem CID157274343
Molecular FormulaC34H33FN2O4S
Molecular Weight584.71 g/mol
Exact Mass584.21
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)Cc3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33FN2O4S/c1-4-31(38)33-29-21-28(25-13-9-6-10-14-25)30(22-32(29)41-34(33)26-15-17-27(35)18-16-26)37(42(3,39)40)20-19-36(2)23-24-11-7-5-8-12-24/h5-18,21-22H,4,19-20,23H2,1-3H3
InChIKeyAYXKATQKZMZUEH-UHFFFAOYSA-N
XLogP7.40
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
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
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
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
(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide
CID 148977632
N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158303726

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide (CID 157274343) is N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)Cc3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is AYXKATQKZMZUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O4S/c1-4-31(38)33-29-21-28(25-13-9-6-10-14-25)30(22-32(29)41-34(33)26-15-17-27(35)18-16-26)37(42(3,39)40)20-19-36(2)23-24-11-7-5-8-12-24/h5-18,21-22H,4,19-20,23H2,1-3H3.
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide?
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 584.71 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 157274343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).