methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate

C28H24ClN5O2S2 — CID 123837474

IUPACmethyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=NS(=O)(=O)c1ccc2ccccc2c1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C28H24ClN5O2S2/c1-37-28(30)31-27(33-38(35,36)24-16-11-19-7-5-6-10-21(19)17-24)25-18-26(20-8-3-2-4-9-20)34(32-25)23-14-12-22(29)13-15-23/h2-17,26H,18H2,1H3,(H2,30,31,33)
InChIKeyYGFZIXSWZNBMIH-UHFFFAOYSA-N
MW562.12 g/mol
LogP6.27
Rot. Bonds5

About methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate

methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate (PubChem CID 123837474) has the molecular formula C28H24ClN5O2S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
PubChem CID123837474
Molecular FormulaC28H24ClN5O2S2
Molecular Weight562.12 g/mol
Exact Mass561.11
IUPAC Namemethyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=NS(=O)(=O)c1ccc2ccccc2c1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C28H24ClN5O2S2/c1-37-28(30)31-27(33-38(35,36)24-16-11-19-7-5-6-10-21(19)17-24)25-18-26(20-8-3-2-4-9-20)34(32-25)23-14-12-22(29)13-15-23/h2-17,26H,18H2,1H3,(H2,30,31,33)
InChIKeyYGFZIXSWZNBMIH-UHFFFAOYSA-N
XLogP6.27
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 56.27
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

(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 123544776
2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide;hydrochloride
CID 68690910
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
CID 174115425
methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
CID 174115440
(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764011
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
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

Frequently Asked Questions

What is the IUPAC name of methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate (CID 123837474) is methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate is CS/C(N)=N\C(=NS(=O)(=O)c1ccc2ccccc2c1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate?
The InChIKey is YGFZIXSWZNBMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2S2/c1-37-28(30)31-27(33-38(35,36)24-16-11-19-7-5-6-10-21(19)17-24)25-18-26(20-8-3-2-4-9-20)34(32-25)23-14-12-22(29)13-15-23/h2-17,26H,18H2,1H3,(H2,30,31,33).
What are the key properties of methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate?
methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate has a molecular weight of 562.12 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 123837474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).