(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate

C25H20ClF3N4O3S2 — CID 175679553

IUPAC(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESNC(=O)CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H20ClF3N4O3S2/c26-19-10-6-17(7-11-19)23-21(16-4-2-1-3-5-16)14-33(31-23)24(37-15-22(30)34)32-38(35,36)20-12-8-18(9-13-20)25(27,28)29/h1-13,21H,14-15H2,(H2,30,34)/b32-24-
InChIKeySUKWPKAODPKDJN-TZHWMEPESA-N
MW581.04 g/mol
LogP5.13
Rot. Bonds6

About (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate

(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 175679553) has the molecular formula C25H20ClF3N4O3S2 and a molecular weight of 581.04 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID175679553
Molecular FormulaC25H20ClF3N4O3S2
Molecular Weight581.04 g/mol
Exact Mass580.06
IUPAC Name(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESNC(=O)CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H20ClF3N4O3S2/c26-19-10-6-17(7-11-19)23-21(16-4-2-1-3-5-16)14-33(31-23)24(37-15-22(30)34)32-38(35,36)20-12-8-18(9-13-20)25(27,28)29/h1-13,21H,14-15H2,(H2,30,34)/b32-24-
InChIKeySUKWPKAODPKDJN-TZHWMEPESA-N
XLogP5.13
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 166135599
CID 166135599
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
(2-amino-2-oxoethyl) (2Z)-6-(4-chlorophenyl)-N-(4-isocyanophenyl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidothioate
CID 176792165
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 169188923
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 174115309
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
(2E)-2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfonylimino-N'-(2-phenylethyl)ethanimidamide
CID 155921874
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 165011025

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate (CID 175679553) is (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate is NC(=O)CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is SUKWPKAODPKDJN-TZHWMEPESA-N. The full InChI is InChI=1S/C25H20ClF3N4O3S2/c26-19-10-6-17(7-11-19)23-21(16-4-2-1-3-5-16)14-33(31-23)24(37-15-22(30)34)32-38(35,36)20-12-8-18(9-13-20)25(27,28)29/h1-13,21H,14-15H2,(H2,30,34)/b32-24-.
What are the key properties of (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate?
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 581.04 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 175679553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).