2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide

C31H27FN2O4S — CID 71140049

IUPAC2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(C)(c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C31H27FN2O4S/c1-31(39(3,36)37,22-12-8-5-9-13-22)34-26-19-27-25(18-24(26)20-10-6-4-7-11-20)28(30(35)33-2)29(38-27)21-14-16-23(32)17-15-21/h4-19,34H,1-3H3,(H,33,35)
InChIKeyDGZZLAPRYCTZAX-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.59
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 71140049) has the molecular formula C31H27FN2O4S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID71140049
Molecular FormulaC31H27FN2O4S
Molecular Weight542.63 g/mol
Exact Mass542.17
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(C)(c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C31H27FN2O4S/c1-31(39(3,36)37,22-12-8-5-9-13-22)34-26-19-27-25(18-24(26)20-10-6-4-7-11-20)28(30(35)33-2)29(38-27)21-14-16-23(32)17-15-21/h4-19,34H,1-3H3,(H,33,35)
InChIKeyDGZZLAPRYCTZAX-UHFFFAOYSA-N
XLogP6.59
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methyl-3-phenylbutanoyl)-4-phenylphenyl]-1-benzofuran-3-carboxamide
CID 58472772
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 143956932
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide (CID 71140049) is 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(C)(c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is DGZZLAPRYCTZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O4S/c1-31(39(3,36)37,22-12-8-5-9-13-22)34-26-19-27-25(18-24(26)20-10-6-4-7-11-20)28(30(35)33-2)29(38-27)21-14-16-23(32)17-15-21/h4-19,34H,1-3H3,(H,33,35).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71140049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).