N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide

C13H22N2O3S — CID 106243978

IUPACN-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
SMILESCOCC(N)CCNS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H22N2O3S/c1-10-4-5-13(11(2)8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9,14H2,1-3H3
InChIKeyILMNLRQNLDGGNP-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.95
Rot. Bonds7

About N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide

N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide (PubChem CID 106243978) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
PubChem CID106243978
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
SMILESCOCC(N)CCNS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H22N2O3S/c1-10-4-5-13(11(2)8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9,14H2,1-3H3
InChIKeyILMNLRQNLDGGNP-UHFFFAOYSA-N
XLogP0.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816
N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
CID 106245434
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(3-amino-4-methoxybutyl)-3-fluorobenzenesulfonamide
CID 114163152
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-N-(2-methoxyethyl)acetamide
CID 113053219
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
N-(3-amino-4-methoxybutyl)-2,5-dimethylbenzamide
CID 114163030
N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
2-amino-N-(2-ethoxyethyl)-4-methylbenzenesulfonamide
CID 43590960
3-[(2,4-dimethylphenyl)sulfonylamino]-N-methoxy-N-methylpropanamide
CID 47159796

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide (CID 106243978) is N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide is COCC(N)CCNS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is ILMNLRQNLDGGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10-4-5-13(11(2)8-10)19(16,17)15-7-6-12(14)9-18-3/h4-5,8,12,15H,6-7,9,14H2,1-3H3.
What are the key properties of N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide?
N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 106243978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).