5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide

C13H17ClN2O3S — CID 82914643

IUPAC5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
SMILESCC(C)(C#N)CCCOc1ccc(Cl)cc1S(N)(=O)=O
InChIInChI=1S/C13H17ClN2O3S/c1-13(2,9-15)6-3-7-19-11-5-4-10(14)8-12(11)20(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyGRGGRZAWMKNJPA-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.70
Rot. Bonds6

About 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide

5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide (PubChem CID 82914643) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
PubChem CID82914643
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
SMILESCC(C)(C#N)CCCOc1ccc(Cl)cc1S(N)(=O)=O
InChIInChI=1S/C13H17ClN2O3S/c1-13(2,9-15)6-3-7-19-11-5-4-10(14)8-12(11)20(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyGRGGRZAWMKNJPA-UHFFFAOYSA-N
XLogP2.70
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide 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

2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
5-chloro-2-(3-ethoxypropoxy)benzenesulfonamide
CID 65180427
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
5-chloro-2-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 64567349
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide?
The IUPAC name of 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide (CID 82914643) is 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide is CC(C)(C#N)CCCOc1ccc(Cl)cc1S(N)(=O)=O.
What is the InChIKey of 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide?
The InChIKey is GRGGRZAWMKNJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-13(2,9-15)6-3-7-19-11-5-4-10(14)8-12(11)20(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide?
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide is sourced from PubChem (CID 82914643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).