3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

C21H22N2O4S — CID 135386694

IUPAC3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-18(16-11-9-15(10-12-16)13-28(26,27)23(2)3)20(21(24)25)22-19(14)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3,(H,24,25)
InChIKeyFQLIJUSAYSLJEX-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.75
Rot. Bonds6

About 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 135386694) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID135386694
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-18(16-11-9-15(10-12-16)13-28(26,27)23(2)3)20(21(24)25)22-19(14)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3,(H,24,25)
InChIKeyFQLIJUSAYSLJEX-UHFFFAOYSA-N
XLogP3.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid (CID 135386694) is 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid is Cc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(=O)(=O)N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FQLIJUSAYSLJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-18(16-11-9-15(10-12-16)13-28(26,27)23(2)3)20(21(24)25)22-19(14)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 135386694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).