2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide

C25H24Cl2N4O2S2 — CID 123544776

IUPAC2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESCSCC/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H24Cl2N4O2S2/c1-34-16-15-28-25(30-35(32,33)22-13-9-20(27)10-14-22)23-17-24(18-5-3-2-4-6-18)31(29-23)21-11-7-19(26)8-12-21/h2-14,24H,15-17H2,1H3,(H,28,30)
InChIKeySEEMSUJNFLWJDG-UHFFFAOYSA-N
MW547.53 g/mol
LogP6.04
Rot. Bonds8

About 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide

2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 123544776) has the molecular formula C25H24Cl2N4O2S2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
PubChem CID123544776
Molecular FormulaC25H24Cl2N4O2S2
Molecular Weight547.53 g/mol
Exact Mass546.07
IUPAC Name2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESCSCC/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H24Cl2N4O2S2/c1-34-16-15-28-25(30-35(32,33)22-13-9-20(27)10-14-22)23-17-24(18-5-3-2-4-6-18)31(29-23)21-11-7-19(26)8-12-21/h2-14,24H,15-17H2,1H3,(H,28,30)
InChIKeySEEMSUJNFLWJDG-UHFFFAOYSA-N
XLogP6.04
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
CID 123930196
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764011
(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
CID 118426257
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
(2S)-2-[[[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764338
methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
CID 123837474
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
CID 86764336
[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate
CID 11568992
1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 90675523
(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764337
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (CID 123544776) is 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is CSCC/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is SEEMSUJNFLWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S2/c1-34-16-15-28-25(30-35(32,33)22-13-9-20(27)10-14-22)23-17-24(18-5-3-2-4-6-18)31(29-23)21-11-7-19(26)8-12-21/h2-14,24H,15-17H2,1H3,(H,28,30).
What are the key properties of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 547.53 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 123544776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).