5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide

C15H23N3O2S — CID 106035216

IUPAC5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)C(C)C
InChIInChI=1S/C15H23N3O2S/c1-12(2)18(4)9-5-8-17-21(19,20)15-10-14(11-16)7-6-13(15)3/h6-7,10,12,17H,5,8-9H2,1-4H3
InChIKeyQGXVXSSIKBIDQM-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.88
Rot. Bonds7

About 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide

5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide (PubChem CID 106035216) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
PubChem CID106035216
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)C(C)C
InChIInChI=1S/C15H23N3O2S/c1-12(2)18(4)9-5-8-17-21(19,20)15-10-14(11-16)7-6-13(15)3/h6-7,10,12,17H,5,8-9H2,1-4H3
InChIKeyQGXVXSSIKBIDQM-UHFFFAOYSA-N
XLogP1.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
CID 113236088
5-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034479
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide (CID 106035216) is 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)C(C)C.
What is the InChIKey of 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The InChIKey is QGXVXSSIKBIDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-12(2)18(4)9-5-8-17-21(19,20)15-10-14(11-16)7-6-13(15)3/h6-7,10,12,17H,5,8-9H2,1-4H3.
What are the key properties of 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 106035216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).