2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid

C25H22N2O4S — CID 53246500

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccnc2)n1CC(=O)O
InChIInChI=1S/C25H22N2O4S/c1-18-21(15-23(27(18)17-25(28)29)20-9-7-13-26-16-20)14-19-8-5-6-12-24(19)32(30,31)22-10-3-2-4-11-22/h2-13,15-16H,14,17H2,1H3,(H,28,29)
InChIKeyKILGSRDSRNWJEI-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.37
Rot. Bonds7

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

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid (PubChem CID 53246500) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid
PubChem CID53246500
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccnc2)n1CC(=O)O
InChIInChI=1S/C25H22N2O4S/c1-18-21(15-23(27(18)17-25(28)29)20-9-7-13-26-16-20)14-19-8-5-6-12-24(19)32(30,31)22-10-3-2-4-11-22/h2-13,15-16H,14,17H2,1H3,(H,28,29)
InChIKeyKILGSRDSRNWJEI-UHFFFAOYSA-N
XLogP4.37
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid (CID 53246500) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)cc(-c2cccnc2)n1CC(=O)O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid?
The InChIKey is KILGSRDSRNWJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-18-21(15-23(27(18)17-25(28)29)20-9-7-13-26-16-20)14-19-8-5-6-12-24(19)32(30,31)22-10-3-2-4-11-22/h2-13,15-16H,14,17H2,1H3,(H,28,29).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid has a molecular weight of 446.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2-methyl-5-pyridin-3-ylpyrrol-1-yl]acetic acid is sourced from PubChem (CID 53246500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).