N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

C12H19NO3S — CID 3396713

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)C(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3
InChIKeyDFQCWFXDJJKELA-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.29
Rot. Bonds5

About N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 3396713) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID3396713
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)C(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3
InChIKeyDFQCWFXDJJKELA-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (CID 3396713) is N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CO)C(C)C)cc1.
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is DFQCWFXDJJKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3.
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3396713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).