N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride

C16H29ClN2O2S — CID 120583236

IUPACN-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C16H28N2O2S.ClH/c1-12-10-14(16(3,4)5)11-13(2)15(12)21(19,20)18-9-7-6-8-17;/h10-11,18H,6-9,17H2,1-5H3;1H
InChIKeyIGVILZYRKPZVNS-UHFFFAOYSA-N
MW348.94 g/mol
LogP3.04
Rot. Bonds6

About N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 120583236) has the molecular formula C16H29ClN2O2S and a molecular weight of 348.94 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
PubChem CID120583236
Molecular FormulaC16H29ClN2O2S
Molecular Weight348.94 g/mol
Exact Mass348.16
IUPAC NameN-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C16H28N2O2S.ClH/c1-12-10-14(16(3,4)5)11-13(2)15(12)21(19,20)18-9-7-6-8-17;/h10-11,18H,6-9,17H2,1-5H3;1H
InChIKeyIGVILZYRKPZVNS-UHFFFAOYSA-N
XLogP3.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.04
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

4-tert-butyl-N-[3-(dimethylamino)propyl]-2,6-dimethylbenzenesulfonamide
CID 110758589
4-tert-butyl-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973128
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120583696
N'-(4-tert-butyl-2,6-dimethylphenyl)butane-1,4-diamine
CID 115201007
N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120706699
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
N-(4-aminobutyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 120583305
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N-(4-aminobutyl)-2-chloro-5-methylbenzenesulfonamide;hydrochloride
CID 120583388
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120583345

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride (CID 120583236) is N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NCCCCN.Cl.
What is the InChIKey of N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is IGVILZYRKPZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S.ClH/c1-12-10-14(16(3,4)5)11-13(2)15(12)21(19,20)18-9-7-6-8-17;/h10-11,18H,6-9,17H2,1-5H3;1H.
What are the key properties of N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 348.94 g/mol, XLogP of 3.04, 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-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).