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

C12H17N3O3S2 — CID 106153276

IUPAC2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S2/c1-8(11(7-16)19-2)15-20(17,18)12-4-3-9(6-13)5-10(12)14/h3-5,8,11,15-16H,7,14H2,1-2H3
InChIKeyYWVZQBADSVSDHA-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.53
Rot. Bonds6

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

2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106153276) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106153276
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S2/c1-8(11(7-16)19-2)15-20(17,18)12-4-3-9(6-13)5-10(12)14/h3-5,8,11,15-16H,7,14H2,1-2H3
InChIKeyYWVZQBADSVSDHA-UHFFFAOYSA-N
XLogP0.53
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 64900647
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 64897655
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
2-amino-4-cyano-N-[1-(furan-2-yl)ethyl]benzenesulfonamide
CID 64898473
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106153276) is 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is YWVZQBADSVSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-8(11(7-16)19-2)15-20(17,18)12-4-3-9(6-13)5-10(12)14/h3-5,8,11,15-16H,7,14H2,1-2H3.
What are the key properties of 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 315.42 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106153276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).