3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

C27H24F2N2O6S — CID 134215690

IUPAC3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C27H24F2N2O6S/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34)22(31(12-4-11-28)38(2,35)36)15-23(21)37-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyUCOZWZYONZFYRG-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.09
Rot. Bonds9

About 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 134215690) has the molecular formula C27H24F2N2O6S and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID134215690
Molecular FormulaC27H24F2N2O6S
Molecular Weight542.56 g/mol
Exact Mass542.13
IUPAC Name3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C27H24F2N2O6S/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34)22(31(12-4-11-28)38(2,35)36)15-23(21)37-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyUCOZWZYONZFYRG-UHFFFAOYSA-N
XLogP5.09
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226003
5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226233
5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122503970
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
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
CID 134227508
5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226138
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 140603385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (CID 134215690) is 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is UCOZWZYONZFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O6S/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34)22(31(12-4-11-28)38(2,35)36)15-23(21)37-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 542.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 134215690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).