4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide

C12H20N2O3S — CID 79248112

IUPAC4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-8(2)11(7-15)14-18(16,17)12-5-4-10(13)6-9(12)3/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1
InChIKeyWWBUPUWEOTVJPO-LLVKDONJSA-N
MW272.37 g/mol
LogP0.87
Rot. Bonds5

About 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide

4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 79248112) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
PubChem CID79248112
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-8(2)11(7-15)14-18(16,17)12-5-4-10(13)6-9(12)3/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1
InChIKeyWWBUPUWEOTVJPO-LLVKDONJSA-N
XLogP0.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.87
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-2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248195
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79588527
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 79588447
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
5-amino-2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247723
5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 80646566
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
2-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247565
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79248106
4-amino-2-bromo-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 106347954

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide (CID 79248112) is 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide is Cc1cc(N)ccc1S(=O)(=O)N[C@H](CO)C(C)C.
What is the InChIKey of 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is WWBUPUWEOTVJPO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(2)11(7-15)14-18(16,17)12-5-4-10(13)6-9(12)3/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide?
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79248112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).