5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide

C13H19N3O3S — CID 97071040

IUPAC5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC[C@@H](O)CN(C)C
InChIInChI=1S/C13H19N3O3S/c1-10-4-5-11(7-14)6-13(10)20(18,19)15-8-12(17)9-16(2)3/h4-6,12,15,17H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyDMSATVMRJHZPBF-GFCCVEGCSA-N
MW297.38 g/mol
LogP0.07
Rot. Bonds6

About 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide

5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide (PubChem CID 97071040) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
PubChem CID97071040
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC[C@@H](O)CN(C)C
InChIInChI=1S/C13H19N3O3S/c1-10-4-5-11(7-14)6-13(10)20(18,19)15-8-12(17)9-16(2)3/h4-6,12,15,17H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyDMSATVMRJHZPBF-GFCCVEGCSA-N
XLogP0.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide (CID 97071040) is 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NC[C@@H](O)CN(C)C.
What is the InChIKey of 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide?
The InChIKey is DMSATVMRJHZPBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10-4-5-11(7-14)6-13(10)20(18,19)15-8-12(17)9-16(2)3/h4-6,12,15,17H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide?
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 97071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).