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

C14H22N2O4S — CID 115430195

IUPAC2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
SMILESCCC(CC)(CNc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-14(5-2,13(17)18)10-16-11-8-6-7-9-12(11)21(19,20)15-3/h6-9,15-16H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyXUFCNAYIEYSDRK-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.90
Rot. Bonds8

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

2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid (PubChem CID 115430195) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
PubChem CID115430195
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
SMILESCCC(CC)(CNc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-14(5-2,13(17)18)10-16-11-8-6-7-9-12(11)21(19,20)15-3/h6-9,15-16H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyXUFCNAYIEYSDRK-UHFFFAOYSA-N
XLogP1.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
CID 65226875
2-[[2-(methylsulfamoyl)phenyl]sulfamoyl]acetic acid
CID 43696150
2-(3,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 62951903
3-[2-(methylsulfamoyl)anilino]propanamide
CID 43553671
2-[(1-hydroxy-3-methylpentan-3-yl)amino]-N-methylbenzenesulfonamide
CID 106171730
2-(2,2-dimethylbutylamino)-N-ethylbenzenesulfonamide
CID 103462606
2-[2-[ethyl(methyl)amino]ethylamino]-N-methylbenzenesulfonamide
CID 62639985
2-[2-(methylsulfamoyl)anilino]-N-propan-2-ylacetamide
CID 43567944
2-[(3-ethyl-2-hydroxypentyl)amino]-N-methylbenzenesulfonamide
CID 106287402
3-methyl-3-[2-(methylsulfamoyl)anilino]butanamide
CID 106097032
2-(2,2-difluoroethylamino)-N-methylbenzenesulfonamide
CID 115407635
2-[2-(diethylamino)ethylamino]-N-methylbenzenesulfonamide
CID 43454301

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid (CID 115430195) is 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid is CCC(CC)(CNc1ccccc1S(=O)(=O)NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
The InChIKey is XUFCNAYIEYSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-14(5-2,13(17)18)10-16-11-8-6-7-9-12(11)21(19,20)15-3/h6-9,15-16H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid?
2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 115430195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).