3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide

C13H21ClN2O2S — CID 104827361

IUPAC3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-8-11(14)6-10(7-12(8)15)19(17,18)16-9(2)13(3,4)5/h6-7,9,16H,15H2,1-5H3
InChIKeyWJTUKIXDMIAFGR-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.94
Rot. Bonds3

About 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide

3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 104827361) 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-dimethylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID104827361
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-8-11(14)6-10(7-12(8)15)19(17,18)16-9(2)13(3,4)5/h6-7,9,16H,15H2,1-5H3
InChIKeyWJTUKIXDMIAFGR-UHFFFAOYSA-N
XLogP2.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.94
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

3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
3-amino-5-chloro-N-(1-cyclopropylethyl)-4-methylbenzenesulfonamide
CID 43533143
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 43577418
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
3-amino-5-chloro-4-methyl-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 43524314
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755
3-amino-5-chloro-4-methyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 43523626
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide
CID 104827294
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567655

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide (CID 104827361) is 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is WJTUKIXDMIAFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-8-11(14)6-10(7-12(8)15)19(17,18)16-9(2)13(3,4)5/h6-7,9,16H,15H2,1-5H3.
What are the key properties of 3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.94, 3 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-dimethylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 104827361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).