3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid

C11H11FN2O4S — CID 43715608

IUPAC3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1c(F)cc(C#N)cc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H11FN2O4S/c1-7-9(12)4-8(6-13)5-10(7)14-19(17,18)3-2-11(15)16/h4-5,14H,2-3H2,1H3,(H,15,16)
InChIKeyCZEDHWUEAIDVNE-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.22
Rot. Bonds5

About 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid

3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid (PubChem CID 43715608) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid
PubChem CID43715608
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1c(F)cc(C#N)cc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H11FN2O4S/c1-7-9(12)4-8(6-13)5-10(7)14-19(17,18)3-2-11(15)16/h4-5,14H,2-3H2,1H3,(H,15,16)
InChIKeyCZEDHWUEAIDVNE-UHFFFAOYSA-N
XLogP1.22
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide
CID 83083739
2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
CID 61327661
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797820
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
CID 60841231
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
N-(5-cyano-3-fluoro-2-methylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 61274022

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid (CID 43715608) is 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid is Cc1c(F)cc(C#N)cc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid?
The InChIKey is CZEDHWUEAIDVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-7-9(12)4-8(6-13)5-10(7)14-19(17,18)3-2-11(15)16/h4-5,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid?
3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43715608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).