2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid

C12H18N2O4S — CID 65226875

IUPAC2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9(12(15)16)8-14-10-6-4-5-7-11(10)19(17,18)13-2/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeyYZIIPDGHRRIONP-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.12
Rot. Bonds7

About 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid

2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid (PubChem CID 65226875) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
PubChem CID65226875
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9(12(15)16)8-14-10-6-4-5-7-11(10)19(17,18)13-2/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeyYZIIPDGHRRIONP-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

2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
2-[(3-ethyl-2-hydroxypentyl)amino]-N-methylbenzenesulfonamide
CID 106287402
2-(2,2-difluoroethylamino)-N-methylbenzenesulfonamide
CID 115407635
2-(2,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 64596946
N-methyl-2-[[2-methyl-3-(methylamino)propyl]amino]benzenesulfonamide
CID 113282668
2-[(4-amino-2-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 66106821
2-(2-methoxypropylamino)-N-methylbenzenesulfonamide
CID 102698834
N-methyl-2-(3-methylpentan-2-ylamino)benzenesulfonamide
CID 43749839
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
CID 115430195
2-(hexan-3-ylamino)-N-methylbenzenesulfonamide
CID 62119321
2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
CID 107441821

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid (CID 65226875) is 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid is CCC(CNc1ccccc1S(=O)(=O)NC)C(=O)O.
What is the InChIKey of 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The InChIKey is YZIIPDGHRRIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-9(12(15)16)8-14-10-6-4-5-7-11(10)19(17,18)13-2/h4-7,9,13-14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
2-[[2-(methylsulfamoyl)anilino]methyl]butanoic 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 2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 65226875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).