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

C34H33FN2O4S — CID 123686995

IUPAC3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
SMILESCCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C34H33FN2O4S/c1-6-27-29-20-28(23-11-10-12-24(19-23)33(38)36-34(2,3)25-13-8-7-9-14-25)30(37(4)42(5,39)40)21-31(29)41-32(27)22-15-17-26(35)18-16-22/h7-21H,6H2,1-5H3,(H,36,38)
InChIKeyKTMIHKUHOBHSRG-UHFFFAOYSA-N
MW584.71 g/mol
LogP7.53
Rot. Bonds8

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

3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 123686995) has the molecular formula C34H33FN2O4S and a molecular weight of 584.71 g/mol. Its IUPAC name is 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
PubChem CID123686995
Molecular FormulaC34H33FN2O4S
Molecular Weight584.71 g/mol
Exact Mass584.21
IUPAC Name3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
SMILESCCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C34H33FN2O4S/c1-6-27-29-20-28(23-11-10-12-24(19-23)33(38)36-34(2,3)25-13-8-7-9-14-25)30(37(4)42(5,39)40)21-31(29)41-32(27)22-15-17-26(35)18-16-22/h7-21H,6H2,1-5H3,(H,36,38)
InChIKeyKTMIHKUHOBHSRG-UHFFFAOYSA-N
XLogP7.53
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
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
2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275466
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275600
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 91089879
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
5-[2-(4-fluorophenyl)-3-[2-(methylamino)-2-oxoethyl]-1-benzofuran-5-yl]-2-phenyl-N-(2-phenylpropan-2-yl)benzamide
CID 90926817

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide?
The IUPAC name of 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide (CID 123686995) is 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide.
What is the SMILES notation for 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide?
The canonical SMILES for 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide is CCc1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12.
What is the InChIKey of 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide?
The InChIKey is KTMIHKUHOBHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O4S/c1-6-27-29-20-28(23-11-10-12-24(19-23)33(38)36-34(2,3)25-13-8-7-9-14-25)30(37(4)42(5,39)40)21-31(29)41-32(27)22-15-17-26(35)18-16-22/h7-21H,6H2,1-5H3,(H,36,38).
What are the key properties of 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide?
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 584.71 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 123686995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).