N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride

C12H18ClN3O2S — CID 120583646

IUPACN-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-10-4-5-11(9-14)8-12(10)18(16,17)15-7-3-2-6-13;/h4-5,8,15H,2-3,6-7,13H2,1H3;1H
InChIKeyZQAHBPQYGADQJF-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.31
Rot. Bonds6

About N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 120583646) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
PubChem CID120583646
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC NameN-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-10-4-5-11(9-14)8-12(10)18(16,17)15-7-3-2-6-13;/h4-5,8,15H,2-3,6-7,13H2,1H3;1H
InChIKeyZQAHBPQYGADQJF-UHFFFAOYSA-N
XLogP1.31
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
CID 113236088
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride (CID 120583646) is N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride is Cc1ccc(C#N)cc1S(=O)(=O)NCCCCN.Cl.
What is the InChIKey of N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is ZQAHBPQYGADQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S.ClH/c1-10-4-5-11(9-14)8-12(10)18(16,17)15-7-3-2-6-13;/h4-5,8,15H,2-3,6-7,13H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 303.81 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).