4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide

C13H22N2O5S — CID 106249681

IUPAC4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H22N2O5S/c1-13(16,6-7-19-2)9-15-21(17,18)12-5-4-10(14)8-11(12)20-3/h4-5,8,15-16H,6-7,9,14H2,1-3H3
InChIKeyQMUMEVARZIEYJR-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.34
Rot. Bonds8

About 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide

4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide (PubChem CID 106249681) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
PubChem CID106249681
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H22N2O5S/c1-13(16,6-7-19-2)9-15-21(17,18)12-5-4-10(14)8-11(12)20-3/h4-5,8,15-16H,6-7,9,14H2,1-3H3
InChIKeyQMUMEVARZIEYJR-UHFFFAOYSA-N
XLogP0.34
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-2-methoxybenzenesulfonamide
CID 66179699
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4,5-dimethylbenzenesulfonamide
CID 106249745
2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 106249724
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
4-amino-N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106840223
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
4-amino-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 43258356
4-amino-2-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758400
4-amino-N-(2,2-difluoroethyl)-2-methoxybenzenesulfonamide
CID 113303531
4-amino-2-chloro-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289599
4-amino-2-bromo-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289563

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide (CID 106249681) is 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide is COCCC(C)(O)CNS(=O)(=O)c1ccc(N)cc1OC.
What is the InChIKey of 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide?
The InChIKey is QMUMEVARZIEYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(16,6-7-19-2)9-15-21(17,18)12-5-4-10(14)8-11(12)20-3/h4-5,8,15-16H,6-7,9,14H2,1-3H3.
What are the key properties of 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide?
4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 106249681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).