N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride

C12H21ClN2O2S — CID 120583777

IUPACN-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
SMILESCCc1cccc(S(=O)(=O)NCCCCN)c1.Cl
InChIInChI=1S/C12H20N2O2S.ClH/c1-2-11-6-5-7-12(10-11)17(15,16)14-9-4-3-8-13;/h5-7,10,14H,2-4,8-9,13H2,1H3;1H
InChIKeyFJBIWFRALBBSQL-UHFFFAOYSA-N
MW292.83 g/mol
LogP1.69
Rot. Bonds7

About N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride (PubChem CID 120583777) has the molecular formula C12H21ClN2O2S and a molecular weight of 292.83 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
PubChem CID120583777
Molecular FormulaC12H21ClN2O2S
Molecular Weight292.83 g/mol
Exact Mass292.10
IUPAC NameN-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
SMILESCCc1cccc(S(=O)(=O)NCCCCN)c1.Cl
InChIInChI=1S/C12H20N2O2S.ClH/c1-2-11-6-5-7-12(10-11)17(15,16)14-9-4-3-8-13;/h5-7,10,14H,2-4,8-9,13H2,1H3;1H
InChIKeyFJBIWFRALBBSQL-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 51.69
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-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
N-(2-amino-2-ethylbutyl)-3-ethylbenzenesulfonamide
CID 119990108
1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 119961996
N-(1-amino-4-methylpentan-2-yl)-3-ethylbenzenesulfonamide;hydrochloride
CID 119983421
N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide
CID 114248709
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
3-(methoxymethyl)-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964995
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
CID 120583201

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride (CID 120583777) is N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride is CCc1cccc(S(=O)(=O)NCCCCN)c1.Cl.
What is the InChIKey of N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride?
The InChIKey is FJBIWFRALBBSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S.ClH/c1-2-11-6-5-7-12(10-11)17(15,16)14-9-4-3-8-13;/h5-7,10,14H,2-4,8-9,13H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride has a molecular weight of 292.83 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).