4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide

C12H16N2O3S — CID 106997450

IUPAC4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCCCO
InChIInChI=1S/C12H16N2O3S/c1-10-8-11(9-13)4-5-12(10)18(16,17)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyABDFAIGRWKYING-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.92
Rot. Bonds6

About 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide

4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide (PubChem CID 106997450) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
PubChem CID106997450
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCCCO
InChIInChI=1S/C12H16N2O3S/c1-10-8-11(9-13)4-5-12(10)18(16,17)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyABDFAIGRWKYING-UHFFFAOYSA-N
XLogP0.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide 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

N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide
CID 67243737
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 106997288
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide (CID 106997450) is 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCCCCO.
What is the InChIKey of 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide?
The InChIKey is ABDFAIGRWKYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10-8-11(9-13)4-5-12(10)18(16,17)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3.
What are the key properties of 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide?
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106997450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).