2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid

C106H91F5N4O16S4 — CID 123961113

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2C(F)(F)F)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2F)n1CC(=O)O.Cc1ccc(-c2cc(Cc3ccccc3S(=O)(=O)c3ccccc3)c(C)n2CC(=O)O)cc1
InChIInChI=1S/C27H22F3NO4S.C27H25NO4S.2C26H22FNO4S/c1-18-20(15-19-9-5-8-14-25(19)36(34,35)21-10-3-2-4-11-21)16-24(31(18)17-26(32)33)22-12-6-7-13-23(22)27(28,29)30;1-19-12-14-21(15-13-19)25-17-23(20(2)28(25)18-27(29)30)16-22-8-6-7-11-26(22)33(31,32)24-9-4-3-5-10-24;1-18-20(16-24(28(18)17-26(29)30)22-12-6-7-13-23(22)27)15-19-9-5-8-14-25(19)33(31,32)21-10-3-2-4-11-21;1-18-21(16-24(28(18)17-26(29)30)19-9-7-10-22(27)15-19)14-20-8-5-6-13-25(20)33(31,32)23-11-3-2-4-12-23/h2-14,16H,15,17H2,1H3,(H,32,33);3-15,17H,16,18H2,1-2H3,(H,29,30);2-14,16H,15,17H2,1H3,(H,29,30);2-13,15-16H,14,17H2,1H3,(H,29,30)
InChIKeyVOCVBDWHGSTJRO-UHFFFAOYSA-N
MW1900.16 g/mol
LogP21.49
Rot. Bonds28

About 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid (PubChem CID 123961113) has the molecular formula C106H91F5N4O16S4 and a molecular weight of 1900.16 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
PubChem CID123961113
Molecular FormulaC106H91F5N4O16S4
Molecular Weight1900.16 g/mol
Exact Mass1898.52
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2C(F)(F)F)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2F)n1CC(=O)O.Cc1ccc(-c2cc(Cc3ccccc3S(=O)(=O)c3ccccc3)c(C)n2CC(=O)O)cc1
InChIInChI=1S/C27H22F3NO4S.C27H25NO4S.2C26H22FNO4S/c1-18-20(15-19-9-5-8-14-25(19)36(34,35)21-10-3-2-4-11-21)16-24(31(18)17-26(32)33)22-12-6-7-13-23(22)27(28,29)30;1-19-12-14-21(15-13-19)25-17-23(20(2)28(25)18-27(29)30)16-22-8-6-7-11-26(22)33(31,32)24-9-4-3-5-10-24;1-18-20(16-24(28(18)17-26(29)30)22-12-6-7-13-23(22)27)15-19-9-5-8-14-25(19)33(31,32)21-10-3-2-4-11-21;1-18-21(16-24(28(18)17-26(29)30)19-9-7-10-22(27)15-19)14-20-8-5-6-13-25(20)33(31,32)23-11-3-2-4-12-23/h2-14,16H,15,17H2,1H3,(H,32,33);3-15,17H,16,18H2,1-2H3,(H,29,30);2-14,16H,15,17H2,1H3,(H,29,30);2-13,15-16H,14,17H2,1H3,(H,29,30)
InChIKeyVOCVBDWHGSTJRO-UHFFFAOYSA-N
XLogP21.49
TPSA305.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.16
LogP ≤ 521.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid (CID 123961113) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2C(F)(F)F)n1CC(=O)O.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2ccccc2F)n1CC(=O)O.Cc1ccc(-c2cc(Cc3ccccc3S(=O)(=O)c3ccccc3)c(C)n2CC(=O)O)cc1.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
The InChIKey is VOCVBDWHGSTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4S.C27H25NO4S.2C26H22FNO4S/c1-18-20(15-19-9-5-8-14-25(19)36(34,35)21-10-3-2-4-11-21)16-24(31(18)17-26(32)33)22-12-6-7-13-23(22)27(28,29)30;1-19-12-14-21(15-13-19)25-17-23(20(2)28(25)18-27(29)30)16-22-8-6-7-11-26(22)33(31,32)24-9-4-3-5-10-24;1-18-20(16-24(28(18)17-26(29)30)22-12-6-7-13-23(22)27)15-19-9-5-8-14-25(19)33(31,32)21-10-3-2-4-11-21;1-18-21(16-24(28(18)17-26(29)30)19-9-7-10-22(27)15-19)14-20-8-5-6-13-25(20)33(31,32)23-11-3-2-4-12-23/h2-14,16H,15,17H2,1H3,(H,32,33);3-15,17H,16,18H2,1-2H3,(H,29,30);2-14,16H,15,17H2,1H3,(H,29,30);2-13,15-16H,14,17H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid has a molecular weight of 1900.16 g/mol, XLogP of 21.49, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(2-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]acetic acid;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 123961113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).