2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid

C13H19NO4S — CID 4177985

IUPAC2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-3-4-9-14(10-13(15)16)19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGQVOZCNITUJKQZ-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.87
Rot. Bonds7

About 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid

2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 4177985) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID4177985
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-3-4-9-14(10-13(15)16)19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGQVOZCNITUJKQZ-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[butyl-(4-methylphenyl)sulfonylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid (CID 4177985) is 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid is CCCCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is GQVOZCNITUJKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-4-9-14(10-13(15)16)19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid?
2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 285.36 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 4177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).