N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide

C13H21NO3S — CID 25263445

IUPACN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-11(3)13(9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13-15H,4,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyDOTYVOXSVPEJGB-WCQYABFASA-N
MW271.38 g/mol
LogP1.68
Rot. Bonds6

About N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 25263445) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID25263445
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-11(3)13(9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13-15H,4,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyDOTYVOXSVPEJGB-WCQYABFASA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Butyl-p-toluenesulfonamide
CID 61285
4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 3703019
N-(1-Hydroxymethyl-2-methylsulfanyl-ethyl)-4-methyl-benzenesulfonamide
CID 4681731
p-Toluenesulfonamide, N-isobutyl-
CID 101310
Nsc339916
CID 334514
(S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamide
CID 688331
N-(2-Hydroxyethyl)-4-methylbenzenesulfonamide
CID 1895595
ST016344
CID 297354
N-(3-methoxypropyl)-4-methylbenzenesulfonamide
CID 1728149
Tosyl valine
CID 2249310
(2-Hydroxy-1,1-dimethylethyl)ammonium toluene-4-sulphonate
CID 109960
p-Toluenesulfonamide, N-sec-butyl-
CID 211876

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide (CID 25263445) is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide is CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DOTYVOXSVPEJGB-WCQYABFASA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-11(3)13(9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-8,11,13-15H,4,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25263445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).