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

C12H19ClN2O3S2 — CID 106153506

IUPAC3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O3S2/c1-7-10(13)4-9(5-11(7)14)20(17,18)15-8(2)12(6-16)19-3/h4-5,8,12,15-16H,6,14H2,1-3H3
InChIKeyWZYBRYXHSUAYDW-UHFFFAOYSA-N
MW338.88 g/mol
LogP1.62
Rot. Bonds6

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

3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 106153506) has the molecular formula C12H19ClN2O3S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID106153506
Molecular FormulaC12H19ClN2O3S2
Molecular Weight338.88 g/mol
Exact Mass338.05
IUPAC Name3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O3S2/c1-7-10(13)4-9(5-11(7)14)20(17,18)15-8(2)12(6-16)19-3/h4-5,8,12,15-16H,6,14H2,1-3H3
InChIKeyWZYBRYXHSUAYDW-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.62
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-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604
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-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 104827361
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 43577418
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-5-chloro-N-(1-cyclopropylethyl)-4-methylbenzenesulfonamide
CID 43533143
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide (CID 106153506) is 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is WZYBRYXHSUAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S2/c1-7-10(13)4-9(5-11(7)14)20(17,18)15-8(2)12(6-16)19-3/h4-5,8,12,15-16H,6,14H2,1-3H3.
What are the key properties of 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 338.88 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 106153506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).