N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C15H26N2O2S — CID 120583696

IUPACN-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCCN)c(C)c1C
InChIInChI=1S/C15H26N2O2S/c1-10-11(2)13(4)15(14(5)12(10)3)20(18,19)17-9-7-6-8-16/h17H,6-9,16H2,1-5H3
InChIKeyGTJWGIOVDRFOHX-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.25
Rot. Bonds6

About N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 120583696) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID120583696
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCCN)c(C)c1C
InChIInChI=1S/C15H26N2O2S/c1-10-11(2)13(4)15(14(5)12(10)3)20(18,19)17-9-7-6-8-16/h17H,6-9,16H2,1-5H3
InChIKeyGTJWGIOVDRFOHX-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.25
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

2,3,4,5,6-pentamethyl-N-nonylbenzenesulfonamide
CID 19681388
2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
CID 19681352
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 3702702
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-[3-(cyclopropylmethoxy)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 38257447
2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
CID 99809501

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 120583696) is N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCCCN)c(C)c1C.
What is the InChIKey of N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is GTJWGIOVDRFOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-10-11(2)13(4)15(14(5)12(10)3)20(18,19)17-9-7-6-8-16/h17H,6-9,16H2,1-5H3.
What are the key properties of N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 120583696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).