6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C35H32FN3O4S — CID 143956932

IUPAC6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)C3CC3)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C35H32FN3O4S/c1-35(2,24-10-5-4-6-11-24)38-33(40)23-9-7-8-22(18-23)27-19-28-30(20-29(27)39-44(42)26-16-17-26)43-32(31(28)34(41)37-3)21-12-14-25(36)15-13-21/h4-15,18-20,26,39H,16-17H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyNTXOEBFRLKXJTH-UHFFFAOYSA-N
MW609.72 g/mol
LogP7.17
Rot. Bonds9

About 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 143956932) has the molecular formula C35H32FN3O4S and a molecular weight of 609.72 g/mol. Its IUPAC name is 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID143956932
Molecular FormulaC35H32FN3O4S
Molecular Weight609.72 g/mol
Exact Mass609.21
IUPAC Name6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)C3CC3)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12
InChIInChI=1S/C35H32FN3O4S/c1-35(2,24-10-5-4-6-11-24)38-33(40)23-9-7-8-22(18-23)27-19-28-30(20-29(27)39-44(42)26-16-17-26)43-32(31(28)34(41)37-3)21-12-14-25(36)15-13-21/h4-15,18-20,26,39H,16-17H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyNTXOEBFRLKXJTH-UHFFFAOYSA-N
XLogP7.17
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 91089879
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
CID 123686995
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
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6,9-dihydrofuro[2,3-f]quinoline-3-carboxamide
CID 135267893
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-7,8-dihydro-6H-furo[2,3-e]indole-3-carboxamide
CID 135267584
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 143956932) is 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)C3CC3)c(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cc12.
What is the InChIKey of 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is NTXOEBFRLKXJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O4S/c1-35(2,24-10-5-4-6-11-24)38-33(40)23-9-7-8-22(18-23)27-19-28-30(20-29(27)39-44(42)26-16-17-26)43-32(31(28)34(41)37-3)21-12-14-25(36)15-13-21/h4-15,18-20,26,39H,16-17H2,1-3H3,(H,37,41)(H,38,40).
What are the key properties of 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 609.72 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 143956932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).