2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

C12H16N2O3S — CID 63998092

IUPAC2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(OC)cc1N
InChIInChI=1S/C12H16N2O3S/c1-5-12(2,3)14-18(15,16)11-7-6-9(17-4)8-10(11)13/h1,6-8,14H,13H2,2-4H3
InChIKeySNCKYKZOLDWWGX-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.97
Rot. Bonds4

About 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (PubChem CID 63998092) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
PubChem CID63998092
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(OC)cc1N
InChIInChI=1S/C12H16N2O3S/c1-5-12(2,3)14-18(15,16)11-7-6-9(17-4)8-10(11)13/h1,6-8,14H,13H2,2-4H3
InChIKeySNCKYKZOLDWWGX-UHFFFAOYSA-N
XLogP0.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 63999104
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 28522742
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076
2-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29273537
2-amino-N-(4-cyanophenyl)-4-methoxybenzenesulfonamide
CID 29296458
2-amino-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 43345862
2-amino-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-methoxybenzenesulfonamide
CID 106250052
2-amino-N-[1-(furan-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 43535590
2-amino-4-methoxy-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 115597756
2-amino-N-(4-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 29037342
2-amino-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466241

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (CID 63998092) is 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is C#CC(C)(C)NS(=O)(=O)c1ccc(OC)cc1N.
What is the InChIKey of 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The InChIKey is SNCKYKZOLDWWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-5-12(2,3)14-18(15,16)11-7-6-9(17-4)8-10(11)13/h1,6-8,14H,13H2,2-4H3.
What are the key properties of 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is sourced from PubChem (CID 63998092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).