2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid

C26H22FNO4S — CID 53246735

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O
InChIInChI=1S/C26H22FNO4S/c1-18-21(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/h2-13,15-16H,14,17H2,1H3,(H,29,30)
InChIKeyUCNVIIYMCBGDSJ-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.11
Rot. Bonds7

About 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid (PubChem CID 53246735) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
PubChem CID53246735
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O
InChIInChI=1S/C26H22FNO4S/c1-18-21(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/h2-13,15-16H,14,17H2,1H3,(H,29,30)
InChIKeyUCNVIIYMCBGDSJ-UHFFFAOYSA-N
XLogP5.11
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid (CID 53246735) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccc(F)c2)n1CC(=O)O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid?
The InChIKey is UCNVIIYMCBGDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-18-21(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/h2-13,15-16H,14,17H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid has a molecular weight of 463.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid is sourced from PubChem (CID 53246735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).