4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid

C11H15NO4S2 — CID 139030633

IUPAC4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
SMILESCSN(CCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S2/c1-17-12(9-5-8-11(13)14)18(15,16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,14)
InChIKeyPKVZPDHVFPSPFD-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.82
Rot. Bonds7

About 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid

4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid (PubChem CID 139030633) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
PubChem CID139030633
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
SMILESCSN(CCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S2/c1-17-12(9-5-8-11(13)14)18(15,16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,14)
InChIKeyPKVZPDHVFPSPFD-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[benzenesulfonyl(methylsulfanyl)amino]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-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
N,N-dipropylbenzenesulfonamide
CID 4053954
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
4-(N-ethylanilino)butanoic acid
CID 11390560
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid?
The IUPAC name of 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid (CID 139030633) is 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid?
The canonical SMILES for 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid is CSN(CCCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid?
The InChIKey is PKVZPDHVFPSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-17-12(9-5-8-11(13)14)18(15,16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,14).
What are the key properties of 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid?
4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid is sourced from PubChem (CID 139030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).