3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid

C12H18N2O4S — CID 62676272

IUPAC3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
SMILESCCNS(=O)(=O)c1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-3-14-19(17,18)11-6-4-10(5-7-11)13-8-9(2)12(15)16/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeyZFRMMIOIJHQKSV-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.12
Rot. Bonds7

About 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid

3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid (PubChem CID 62676272) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
PubChem CID62676272
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
SMILESCCNS(=O)(=O)c1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-3-14-19(17,18)11-6-4-10(5-7-11)13-8-9(2)12(15)16/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeyZFRMMIOIJHQKSV-UHFFFAOYSA-N
XLogP1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102914045
N-ethyl-4-(2-methylbutylamino)benzenesulfonamide
CID 43744675
3-[4-(ethylsulfamoyl)anilino]-2-hydroxypropanamide
CID 106171016
N-ethyl-4-(2-methoxypropylamino)benzenesulfonamide
CID 102699032
4-[(3-chloro-2-hydroxypropyl)amino]-N-ethylbenzenesulfonamide
CID 168637442
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
CID 89275024
CID 89275024
4-(ethylamino)-N-(2-methylpropyl)benzenesulfonamide
CID 62149672
N-ethyl-4-(propylamino)benzenesulfonamide
CID 43453948
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid (CID 62676272) is 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid is CCNS(=O)(=O)c1ccc(NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The InChIKey is ZFRMMIOIJHQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-14-19(17,18)11-6-4-10(5-7-11)13-8-9(2)12(15)16/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 62676272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).