5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

C12H18ClNO3S2 — CID 103861066

IUPAC5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H18ClNO3S2/c1-8-4-5-10(13)6-12(8)19(16,17)14-9(2)11(7-15)18-3/h4-6,9,11,14-15H,7H2,1-3H3
InChIKeyCGNUUOZNQAHWFF-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.04
Rot. Bonds6

About 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 103861066) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID103861066
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H18ClNO3S2/c1-8-4-5-10(13)6-12(8)19(16,17)14-9(2)11(7-15)18-3/h4-6,9,11,14-15H,7H2,1-3H3
InChIKeyCGNUUOZNQAHWFF-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 106156096
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801467

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (CID 103861066) is 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is CGNUUOZNQAHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-8-4-5-10(13)6-12(8)19(16,17)14-9(2)11(7-15)18-3/h4-6,9,11,14-15H,7H2,1-3H3.
What are the key properties of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 323.87 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 103861066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).