2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

C13H18FNO4S — CID 62033701

IUPAC2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C13H18FNO4S/c1-9(2)7-15(8-13(16)17)20(18,19)12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyHJILMXLCMXKFKA-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.87
Rot. Bonds6

About 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (PubChem CID 62033701) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
PubChem CID62033701
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(F)ccc1S(=O)(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C13H18FNO4S/c1-9(2)7-15(8-13(16)17)20(18,19)12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyHJILMXLCMXKFKA-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methylpropyl-(2,4,6-trifluorophenyl)sulfonylamino]acetic acid
CID 63066060
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
2-bromo-N-[2-(dimethylamino)ethyl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 61059512
2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103862497
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
2-[(4-chloro-2-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265464
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[(2-amino-2-oxoethyl)-(4-chloro-2-methylphenyl)sulfonylamino]acetic acid
CID 107435779

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (CID 62033701) is 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is Cc1cc(F)ccc1S(=O)(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is HJILMXLCMXKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9(2)7-15(8-13(16)17)20(18,19)12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 303.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 62033701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).