N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride

C12H18ClN3O2S — CID 120583368

IUPACN-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)NCCCCN)c1C#N.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-10-5-4-6-12(11(10)9-14)18(16,17)15-8-3-2-7-13;/h4-6,15H,2-3,7-8,13H2,1H3;1H
InChIKeyYMDAOKKSKHHQER-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.31
Rot. Bonds6

About N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride (PubChem CID 120583368) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
PubChem CID120583368
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC NameN-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)NCCCCN)c1C#N.Cl
InChIInChI=1S/C12H17N3O2S.ClH/c1-10-5-4-6-12(11(10)9-14)18(16,17)15-8-3-2-7-13;/h4-6,15H,2-3,7-8,13H2,1H3;1H
InChIKeyYMDAOKKSKHHQER-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

N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 120583575
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 86043325
5-[(2-cyano-3-fluorophenyl)sulfonylamino]pentanamide
CID 103916474
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
CID 120583645
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride (CID 120583368) is N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride is Cc1cccc(S(=O)(=O)NCCCCN)c1C#N.Cl.
What is the InChIKey of N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride?
The InChIKey is YMDAOKKSKHHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S.ClH/c1-10-5-4-6-12(11(10)9-14)18(16,17)15-8-3-2-7-13;/h4-6,15H,2-3,7-8,13H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-2-cyano-3-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)-2-cyano-3-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).