2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide

C13H21ClN2O2S — CID 65039815

IUPAC2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H21ClN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(14)9-11(12)15/h7-9,16H,4-6,15H2,1-3H3
InChIKeyFQPGVABGBQNJRX-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.17
Rot. Bonds6

About 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide

2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide (PubChem CID 65039815) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
PubChem CID65039815
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H21ClN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(14)9-11(12)15/h7-9,16H,4-6,15H2,1-3H3
InChIKeyFQPGVABGBQNJRX-UHFFFAOYSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
2-amino-4-chloro-N-pentan-2-ylbenzenesulfonamide
CID 43107543
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
2-amino-4-chloro-N-(2-ethylphenyl)benzenesulfonamide
CID 28524364
2-amino-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345872
2-amino-4-chloro-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 64569599
2-amino-4-chloro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 107213300

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide (CID 65039815) is 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The InChIKey is FQPGVABGBQNJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(14)9-11(12)15/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide?
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 65039815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).