N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide

C33H29FN2O5S — CID 160862240

IUPACN-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNC(=O)c4ccccc4)cc3)cc12
InChIInChI=1S/C33H29FN2O5S/c1-4-29(37)31-27-18-26(22-12-10-21(11-13-22)20-35-33(38)24-8-6-5-7-9-24)28(36(2)42(3,39)40)19-30(27)41-32(31)23-14-16-25(34)17-15-23/h5-19H,4,20H2,1-3H3,(H,35,38)
InChIKeySKQIAPQAPMAJDK-UHFFFAOYSA-N
MW584.67 g/mol
LogP6.82
Rot. Bonds9

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

N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide (PubChem CID 160862240) has the molecular formula C33H29FN2O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
PubChem CID160862240
Molecular FormulaC33H29FN2O5S
Molecular Weight584.67 g/mol
Exact Mass584.18
IUPAC NameN-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNC(=O)c4ccccc4)cc3)cc12
InChIInChI=1S/C33H29FN2O5S/c1-4-29(37)31-27-18-26(22-12-10-21(11-13-22)20-35-33(38)24-8-6-5-7-9-24)28(36(2)42(3,39)40)19-30(27)41-32(31)23-14-16-25(34)17-15-23/h5-19H,4,20H2,1-3H3,(H,35,38)
InChIKeySKQIAPQAPMAJDK-UHFFFAOYSA-N
XLogP6.82
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide
CID 123636533
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157371645
N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161381121
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
CID 123686995

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide (CID 160862240) is N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNC(=O)c4ccccc4)cc3)cc12.
What is the InChIKey of N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide?
The InChIKey is SKQIAPQAPMAJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O5S/c1-4-29(37)31-27-18-26(22-12-10-21(11-13-22)20-35-33(38)24-8-6-5-7-9-24)28(36(2)42(3,39)40)19-30(27)41-32(31)23-14-16-25(34)17-15-23/h5-19H,4,20H2,1-3H3,(H,35,38).
What are the key properties of N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide?
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide has a molecular weight of 584.67 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 160862240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).