3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide

C13H21ClN2O2S — CID 115324593

IUPAC3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2O2S/c1-10(2)5-3-4-8-16-19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8,15H2,1-2H3
InChIKeyMEPUVCPCGQEKIN-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.03
Rot. Bonds7

About 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide

3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide (PubChem CID 115324593) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
PubChem CID115324593
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2O2S/c1-10(2)5-3-4-8-16-19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8,15H2,1-2H3
InChIKeyMEPUVCPCGQEKIN-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-chloro-N-(5-methylhexyl)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

3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide (CID 115324593) is 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide?
The InChIKey is MEPUVCPCGQEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-10(2)5-3-4-8-16-19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8,15H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide?
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide is sourced from PubChem (CID 115324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).