5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide

C13H22N2O3S — CID 79973629

IUPAC5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)NCC(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-9-6-11(18-5)12(7-10(9)14)19(16,17)15-8-13(2,3)4/h6-7,15H,8,14H2,1-5H3
InChIKeyBQYPLESQBKVDAV-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.91
Rot. Bonds4

About 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide

5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 79973629) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
PubChem CID79973629
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)NCC(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-9-6-11(18-5)12(7-10(9)14)19(16,17)15-8-13(2,3)4/h6-7,15H,8,14H2,1-5H3
InChIKeyBQYPLESQBKVDAV-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274875
5-amino-2-methoxy-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102694373
5-amino-N-[2-(diethylamino)ethyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79961695
5-amino-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-methylbenzenesulfonamide
CID 79974809
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748
5-amino-2,4-dimethoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 102945869
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
5-amino-N-cyclobutyl-2-methoxy-4-methylbenzenesulfonamide
CID 79974645
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79962051
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79962260

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide (CID 79973629) is 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)c(N)cc1S(=O)(=O)NCC(C)(C)C.
What is the InChIKey of 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is BQYPLESQBKVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-6-11(18-5)12(7-10(9)14)19(16,17)15-8-13(2,3)4/h6-7,15H,8,14H2,1-5H3.
What are the key properties of 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide?
5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 79973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).