3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid

C11H12N2O4S — CID 82019591

IUPAC3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-8(11(14)15)7-18(16,17)13-10-5-3-2-4-9(10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15)
InChIKeyNURFVLPYHGUTCN-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.02
Rot. Bonds5

About 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid

3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid (PubChem CID 82019591) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid
PubChem CID82019591
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-8(11(14)15)7-18(16,17)13-10-5-3-2-4-9(10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15)
InChIKeyNURFVLPYHGUTCN-UHFFFAOYSA-N
XLogP1.02
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-methyl-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110428390
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
N-(2-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
CID 94695848
N-(2-cyanophenyl)butane-1-sulfonamide
CID 5065530
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
(2S)-2-(2-cyanoanilino)butanedioic acid
CID 70229683
methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate
CID 167793992
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607000

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid (CID 82019591) is 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid is CC(CS(=O)(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid?
The InChIKey is NURFVLPYHGUTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8(11(14)15)7-18(16,17)13-10-5-3-2-4-9(10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15).
What are the key properties of 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid?
3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid is sourced from PubChem (CID 82019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).