N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride

C11H19ClN2O2S — CID 120583806

IUPACN-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN)cc1.Cl
InChIInChI=1S/C11H18N2O2S.ClH/c1-10-4-6-11(7-5-10)16(14,15)13-9-3-2-8-12;/h4-7,13H,2-3,8-9,12H2,1H3;1H
InChIKeyBVZYWLXQRHGJLG-UHFFFAOYSA-N
MW278.80 g/mol
LogP1.43
Rot. Bonds6

About N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120583806) has the molecular formula C11H19ClN2O2S and a molecular weight of 278.80 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120583806
Molecular FormulaC11H19ClN2O2S
Molecular Weight278.80 g/mol
Exact Mass278.09
IUPAC NameN-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN)cc1.Cl
InChIInChI=1S/C11H18N2O2S.ClH/c1-10-4-6-11(7-5-10)16(14,15)13-9-3-2-8-12;/h4-7,13H,2-3,8-9,12H2,1H3;1H
InChIKeyBVZYWLXQRHGJLG-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(4-aminobutyl)-4-phenylbenzenesulfonamide
CID 11601917
disodium;N-[2-(2-aminoethylamino)ethyl]-4-methylbenzenesulfonamide;hydride
CID 174270268
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
7-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]heptanamide
CID 119704157
tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 59235831
N-(4-aminobutyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 120583305
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride (CID 120583806) is N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCCCN)cc1.Cl.
What is the InChIKey of N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is BVZYWLXQRHGJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S.ClH/c1-10-4-6-11(7-5-10)16(14,15)13-9-3-2-8-12;/h4-7,13H,2-3,8-9,12H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 278.80 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).