2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C12H15N3O3S — CID 82741463

IUPAC2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H15N3O3S/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,8,14H2,1H3
InChIKeyXYAOFSQLOJQZHZ-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.55
Rot. Bonds3

About 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82741463) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82741463
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H15N3O3S/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,8,14H2,1H3
InChIKeyXYAOFSQLOJQZHZ-UHFFFAOYSA-N
XLogP0.55
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740986
4-cyano-N,2-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 103717226
2-amino-4-cyano-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 64900648
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574
3-amino-4-[methyl(oxan-4-yl)sulfamoyl]benzamide
CID 81466272
5-amino-2-ethyl-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741698
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
N-(4-aminocyclohexyl)-4-cyano-N,2-dimethylbenzenesulfonamide
CID 103829061
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797
3-amino-N,4,5-trimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740817

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82741463) is 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is CN(C1CCOC1)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is XYAOFSQLOJQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,8,14H2,1H3.
What are the key properties of 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82741463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).