N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide

C22H26ClN5O2S — CID 90979340

IUPACN-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide
SMILESCN(C=NS(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26ClN5O2S/c1-26(17-24-31(29,30)27-14-6-3-7-15-27)22-16-21(18-8-4-2-5-9-18)28(25-22)20-12-10-19(23)11-13-20/h2,4-5,8-13,17,21H,3,6-7,14-16H2,1H3
InChIKeyCAXORKYAUJRUOU-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide

N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide (PubChem CID 90979340) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide
PubChem CID90979340
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC NameN-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide
SMILESCN(C=NS(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26ClN5O2S/c1-26(17-24-31(29,30)27-14-6-3-7-15-27)22-16-21(18-8-4-2-5-9-18)28(25-22)20-12-10-19(23)11-13-20/h2,4-5,8-13,17,21H,3,6-7,14-16H2,1H3
InChIKeyCAXORKYAUJRUOU-UHFFFAOYSA-N
XLogP4.30
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide?
The IUPAC name of N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide (CID 90979340) is N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide is CN(C=NS(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide?
The InChIKey is CAXORKYAUJRUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-26(17-24-31(29,30)27-14-6-3-7-15-27)22-16-21(18-8-4-2-5-9-18)28(25-22)20-12-10-19(23)11-13-20/h2,4-5,8-13,17,21H,3,6-7,14-16H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide?
N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide has a molecular weight of 460.00 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-methyl-N'-piperidin-1-ylsulfonylmethanimidamide is sourced from PubChem (CID 90979340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).