1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide

C22H24N6O4S — CID 43066279

IUPAC1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cn(-c4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C22H24N6O4S/c1-16-7-9-19(10-8-16)33(31,32)27-13-11-17(12-14-27)21(29)24-25-22(30)20-15-28(26-23-20)18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,24,29)(H,25,30)
InChIKeyWVSPCMRUIYPDFY-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.44
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide

1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide (PubChem CID 43066279) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide
PubChem CID43066279
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cn(-c4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C22H24N6O4S/c1-16-7-9-19(10-8-16)33(31,32)27-13-11-17(12-14-27)21(29)24-25-22(30)20-15-28(26-23-20)18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,24,29)(H,25,30)
InChIKeyWVSPCMRUIYPDFY-UHFFFAOYSA-N
XLogP1.44
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide (CID 43066279) is 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cn(-c4ccccc4)nn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide?
The InChIKey is WVSPCMRUIYPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-16-7-9-19(10-8-16)33(31,32)27-13-11-17(12-14-27)21(29)24-25-22(30)20-15-28(26-23-20)18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide?
1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide has a molecular weight of 468.54 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N'-(1-phenyltriazole-4-carbonyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 43066279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).