3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide

C13H21ClN2O2S — CID 114380295

IUPAC3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C13H21ClN2O2S/c1-9-11(15)7-10(14)8-12(9)19(17,18)16-6-5-13(2,3)4/h7-8,16H,5-6,15H2,1-4H3
InChIKeyXAECPPHNFDQTGG-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.95
Rot. Bonds4

About 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide

3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide (PubChem CID 114380295) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
PubChem CID114380295
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C13H21ClN2O2S/c1-9-11(15)7-10(14)8-12(9)19(17,18)16-6-5-13(2,3)4/h7-8,16H,5-6,15H2,1-4H3
InChIKeyXAECPPHNFDQTGG-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.95
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

3-amino-5-chloro-N-(2-cyclopentylethyl)-2-methylbenzenesulfonamide
CID 114379038
3-amino-5-chloro-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 114380201
3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
3-amino-5-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylbenzenesulfonamide
CID 106333439
3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 114380073
3-amino-5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 114379407
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
3-amino-5-chloro-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 114380077
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427
3-amino-5-chloro-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 106034093
3-amino-5-chloro-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102694349
3-amino-5-chloro-2-methyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 114380309

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide (CID 114380295) is 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NCCC(C)(C)C.
What is the InChIKey of 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The InChIKey is XAECPPHNFDQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-9-11(15)7-10(14)8-12(9)19(17,18)16-6-5-13(2,3)4/h7-8,16H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114380295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).