3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide

C12H16N4O2S2 — CID 62409165

IUPAC3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2cc(C)nn2C)c(N)c1
InChIInChI=1S/C12H16N4O2S2/c1-8-6-12(16(3)15-8)19-11-5-4-9(7-10(11)13)20(17,18)14-2/h4-7,14H,13H2,1-3H3
InChIKeyVWBXFGXEFPMLGJ-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.37
Rot. Bonds4

About 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide

3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide (PubChem CID 62409165) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide
PubChem CID62409165
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2cc(C)nn2C)c(N)c1
InChIInChI=1S/C12H16N4O2S2/c1-8-6-12(16(3)15-8)19-11-5-4-9(7-10(11)13)20(17,18)14-2/h4-7,14H,13H2,1-3H3
InChIKeyVWBXFGXEFPMLGJ-UHFFFAOYSA-N
XLogP1.37
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide (CID 62409165) is 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2cc(C)nn2C)c(N)c1.
What is the InChIKey of 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide?
The InChIKey is VWBXFGXEFPMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8-6-12(16(3)15-8)19-11-5-4-9(7-10(11)13)20(17,18)14-2/h4-7,14H,13H2,1-3H3.
What are the key properties of 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide?
3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 62409165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).