4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid

C18H21NO4S — CID 50892758

IUPAC4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
SMILESCCc1ccc(N(CCCC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-2-15-10-12-16(13-11-15)19(14-6-9-18(20)21)24(22,23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,20,21)
InChIKeyDQMOHQKTNCIOHX-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.31
Rot. Bonds8

About 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid

4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid (PubChem CID 50892758) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
PubChem CID50892758
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
SMILESCCc1ccc(N(CCCC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-2-15-10-12-16(13-11-15)19(14-6-9-18(20)21)24(22,23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,20,21)
InChIKeyDQMOHQKTNCIOHX-UHFFFAOYSA-N
XLogP3.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-cyclopropylacetamide
CID 126034868
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 126033735
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
CID 139030633
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630

Frequently Asked Questions

What is the IUPAC name of 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid?
The IUPAC name of 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid (CID 50892758) is 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid.
What is the SMILES notation for 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid?
The canonical SMILES for 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid is CCc1ccc(N(CCCC(=O)O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid?
The InChIKey is DQMOHQKTNCIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-15-10-12-16(13-11-15)19(14-6-9-18(20)21)24(22,23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,20,21).
What are the key properties of 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid?
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid is sourced from PubChem (CID 50892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).