5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide

C15H22N2O3S — CID 103835529

IUPAC5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC(O)CC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11-5-6-12(9-16)7-14(11)21(19,20)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3
InChIKeyNFJOEAAYKMSCBV-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.94
Rot. Bonds5

About 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide

5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide (PubChem CID 103835529) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
PubChem CID103835529
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC(O)CC(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11-5-6-12(9-16)7-14(11)21(19,20)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3
InChIKeyNFJOEAAYKMSCBV-UHFFFAOYSA-N
XLogP1.94
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
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-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide (CID 103835529) is 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCC(O)CC(C)(C)C.
What is the InChIKey of 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide?
The InChIKey is NFJOEAAYKMSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-5-6-12(9-16)7-14(11)21(19,20)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3.
What are the key properties of 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide?
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 103835529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).