2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide

C13H22N2O3S — CID 103171397

IUPAC2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1c(C)ccc(C)c1N
InChIInChI=1S/C13H22N2O3S/c1-10-6-7-11(2)13(12(10)14)19(16,17)15-8-4-5-9-18-3/h6-7,15H,4-5,8-9,14H2,1-3H3
InChIKeyVGBZKCDAINHFIJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.59
Rot. Bonds7

About 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide

2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide (PubChem CID 103171397) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
PubChem CID103171397
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1c(C)ccc(C)c1N
InChIInChI=1S/C13H22N2O3S/c1-10-6-7-11(2)13(12(10)14)19(16,17)15-8-4-5-9-18-3/h6-7,15H,4-5,8-9,14H2,1-3H3
InChIKeyVGBZKCDAINHFIJ-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
CID 106308656
3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503739
2-(aminomethyl)-N-(5-methoxypentyl)-4-methylthiophene-3-sulfonamide
CID 106092711
2-amino-N-[2-(diethylamino)ethyl]-3,6-dimethylbenzenesulfonamide
CID 103170957
2-amino-N-(3-methoxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43153258
3-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 103171406
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
3-amino-N-(4-methoxybutyl)pyridine-2-sulfonamide
CID 103305180
2-amino-N-(2-bromoprop-2-enyl)-3,6-dimethylbenzenesulfonamide
CID 103171769
5-(aminomethyl)-N-(4-methoxybutyl)-4-methylthiophene-2-sulfonamide
CID 106054086
N-(5-methoxypentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914904
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide (CID 103171397) is 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide is COCCCCNS(=O)(=O)c1c(C)ccc(C)c1N.
What is the InChIKey of 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
The InChIKey is VGBZKCDAINHFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10-6-7-11(2)13(12(10)14)19(16,17)15-8-4-5-9-18-3/h6-7,15H,4-5,8-9,14H2,1-3H3.
What are the key properties of 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide?
2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 103171397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).