3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

C11H17ClN2O3S2 — CID 106153557

IUPAC3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H17ClN2O3S2/c1-7(11(6-15)18-2)14-19(16,17)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6,13H2,1-2H3
InChIKeyBGUGPISPVCVGKT-UHFFFAOYSA-N
MW324.86 g/mol
LogP1.31
Rot. Bonds6

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

3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106153557) has the molecular formula C11H17ClN2O3S2 and a molecular weight of 324.86 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106153557
Molecular FormulaC11H17ClN2O3S2
Molecular Weight324.86 g/mol
Exact Mass324.04
IUPAC Name3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H17ClN2O3S2/c1-7(11(6-15)18-2)14-19(16,17)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6,13H2,1-2H3
InChIKeyBGUGPISPVCVGKT-UHFFFAOYSA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106153557) is 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is BGUGPISPVCVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S2/c1-7(11(6-15)18-2)14-19(16,17)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6,13H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 324.86 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106153557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).