4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid

C13H20N2O4S — CID 81065591

IUPAC4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid
SMILESCCNS(=O)(=O)c1ccc(NCC(C)CC(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-15-20(18,19)12-6-4-11(5-7-12)14-9-10(2)8-13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDURNRJWUHUBQQL-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.51
Rot. Bonds8

About 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid

4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid (PubChem CID 81065591) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid
PubChem CID81065591
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid
SMILESCCNS(=O)(=O)c1ccc(NCC(C)CC(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-15-20(18,19)12-6-4-11(5-7-12)14-9-10(2)8-13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDURNRJWUHUBQQL-UHFFFAOYSA-N
XLogP1.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid?
The IUPAC name of 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid (CID 81065591) is 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid is CCNS(=O)(=O)c1ccc(NCC(C)CC(=O)O)cc1.
What is the InChIKey of 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid?
The InChIKey is DURNRJWUHUBQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15-20(18,19)12-6-4-11(5-7-12)14-9-10(2)8-13(16)17/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid?
4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylsulfamoyl)anilino]-3-methylbutanoic acid is sourced from PubChem (CID 81065591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).