methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate

C22H25ClN4O2S2 — CID 87676091

IUPACmethyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCS/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H25ClN4O2S2/c1-30-22(25-31(28,29)26-14-6-3-7-15-26)27-16-20(17-8-4-2-5-9-17)21(24-27)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3/b25-22-
InChIKeyPEWXFHOPOHNPJI-LVWGJNHUSA-N
MW477.06 g/mol
LogP4.59
Rot. Bonds4

About methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate

methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 87676091) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID87676091
Molecular FormulaC22H25ClN4O2S2
Molecular Weight477.06 g/mol
Exact Mass476.11
IUPAC Namemethyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCS/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H25ClN4O2S2/c1-30-22(25-31(28,29)26-14-6-3-7-15-26)27-16-20(17-8-4-2-5-9-17)21(24-27)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3/b25-22-
InChIKeyPEWXFHOPOHNPJI-LVWGJNHUSA-N
XLogP4.59
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.06
LogP ≤ 54.59
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 methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate (CID 87676091) is methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate is CS/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is PEWXFHOPOHNPJI-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-30-22(25-31(28,29)26-14-6-3-7-15-26)27-16-20(17-8-4-2-5-9-17)21(24-27)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3/b25-22-.
What are the key properties of methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 477.06 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 87676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).