N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide

C13H21NO3S — CID 134967295

IUPACN-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide
SMILESCCC[C@@H](CCO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-3-4-12(9-10-15)14-18(16,17)13-7-5-11(2)6-8-13/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDIPLEHQTVVCFBE-LBPRGKRZSA-N
MW271.38 g/mol
LogP1.82
Rot. Bonds7

About N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide

N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 134967295) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide
PubChem CID134967295
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide
SMILESCCC[C@@H](CCO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-3-4-12(9-10-15)14-18(16,17)13-7-5-11(2)6-8-13/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDIPLEHQTVVCFBE-LBPRGKRZSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide (CID 134967295) is N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide is CCC[C@@H](CCO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is DIPLEHQTVVCFBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-4-12(9-10-15)14-18(16,17)13-7-5-11(2)6-8-13/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).