4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide

C13H22N2O3S — CID 79588447

IUPAC4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(C)c1S(=O)(=O)NC(CO)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-8(2)12(7-16)15-19(17,18)13-9(3)5-11(14)6-10(13)4/h5-6,8,12,15-16H,7,14H2,1-4H3
InChIKeyRCKXEPUQJOCYIK-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.18
Rot. Bonds5

About 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide

4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide (PubChem CID 79588447) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
PubChem CID79588447
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(C)c1S(=O)(=O)NC(CO)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-8(2)12(7-16)15-19(17,18)13-9(3)5-11(14)6-10(13)4/h5-6,8,12,15-16H,7,14H2,1-4H3
InChIKeyRCKXEPUQJOCYIK-UHFFFAOYSA-N
XLogP1.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79588527
5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 80646566
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
CID 79248112
4-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79568750
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-6-methylbenzenesulfonamide
CID 79247641
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
2-amino-4,6-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248033
5-amino-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dimethylbenzenesulfonamide
CID 106348013
4-amino-2,6-difluoro-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 61468709
4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide
CID 113480780
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
4-amino-2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248195

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide (CID 79588447) is 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide is Cc1cc(N)cc(C)c1S(=O)(=O)NC(CO)C(C)C.
What is the InChIKey of 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is RCKXEPUQJOCYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-8(2)12(7-16)15-19(17,18)13-9(3)5-11(14)6-10(13)4/h5-6,8,12,15-16H,7,14H2,1-4H3.
What are the key properties of 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide?
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 79588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).