N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide

C13H21NO3S — CID 3854365

IUPACN-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCC(O)CNS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-12(15)9-14-18(16,17)13-7-5-11(6-8-13)10(2)3/h5-8,10,12,14-15H,4,9H2,1-3H3
InChIKeyVIPQMSDXNONGED-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.86
Rot. Bonds6

About N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide

N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 3854365) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID3854365
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
SMILESCCC(O)CNS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-12(15)9-14-18(16,17)13-7-5-11(6-8-13)10(2)3/h5-8,10,12,14-15H,4,9H2,1-3H3
InChIKeyVIPQMSDXNONGED-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide (CID 3854365) is N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide is CCC(O)CNS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is VIPQMSDXNONGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-12(15)9-14-18(16,17)13-7-5-11(6-8-13)10(2)3/h5-8,10,12,14-15H,4,9H2,1-3H3.
What are the key properties of N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide?
N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3854365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).