5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide

C21H23N3O5S2 — CID 143805958

IUPAC5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N(N)C(=O)c1ccc(C#CC2CCCCC2)cn1
InChIInChI=1S/C21H23N3O5S2/c1-30(26,27)19-9-5-6-10-20(19)31(28,29)24(22)21(25)18-14-13-17(15-23-18)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-16H,2-4,7-8,22H2,1H3
InChIKeyWZJPPKQVCRHPBH-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.12
Rot. Bonds4

About 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide

5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide (PubChem CID 143805958) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide
PubChem CID143805958
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N(N)C(=O)c1ccc(C#CC2CCCCC2)cn1
InChIInChI=1S/C21H23N3O5S2/c1-30(26,27)19-9-5-6-10-20(19)31(28,29)24(22)21(25)18-14-13-17(15-23-18)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-16H,2-4,7-8,22H2,1H3
InChIKeyWZJPPKQVCRHPBH-UHFFFAOYSA-N
XLogP2.12
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide?
The IUPAC name of 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide (CID 143805958) is 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide.
What is the SMILES notation for 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide?
The canonical SMILES for 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide is CS(=O)(=O)c1ccccc1S(=O)(=O)N(N)C(=O)c1ccc(C#CC2CCCCC2)cn1.
What is the InChIKey of 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide?
The InChIKey is WZJPPKQVCRHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-30(26,27)19-9-5-6-10-20(19)31(28,29)24(22)21(25)18-14-13-17(15-23-18)12-11-16-7-3-2-4-8-16/h5-6,9-10,13-16H,2-4,7-8,22H2,1H3.
What are the key properties of 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide?
5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide has a molecular weight of 461.57 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethynyl)-N-(2-methylsulfonylphenyl)sulfonylpyridine-2-carbohydrazide is sourced from PubChem (CID 143805958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).