4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole

C17H14Cl2N2O2S2 — CID 980507

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3
InChIKeyCFGBEESATIAGFC-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.19
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole

4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 980507) has the molecular formula C17H14Cl2N2O2S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID980507
Molecular FormulaC17H14Cl2N2O2S2
Molecular Weight413.35 g/mol
Exact Mass411.99
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3
InChIKeyCFGBEESATIAGFC-UHFFFAOYSA-N
XLogP5.19
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazole
CID 23731442
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175728995
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 979715
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole
CID 23940510
(4-chlorophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
CID 723037
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
CID 3647719
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
CID 118406601
1,3-bis[[4-(4-chlorophenyl)sulfonylphenyl]sulfanyl]benzene
CID 58607331
3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
CID 606826
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3-(trifluoromethyl)benzoate
CID 3647730
1-(4-chlorophenyl)sulfonylazepine
CID 15005525

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole (CID 980507) is 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole is Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is CFGBEESATIAGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole?
4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 413.35 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 980507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).