3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide

C22H30N4O4S2 — CID 56764541

IUPAC3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-17-4-6-20(7-5-17)8-15-32(29,30)25-12-10-24(11-13-25)22-18(2)23-26(19(22)3)21-9-14-31(27,28)16-21/h4-8,15,21H,9-14,16H2,1-3H3/b15-8+
InChIKeyJPDKEFGCEPJTSV-OVCLIPMQSA-N
MW478.64 g/mol
LogP2.29
Rot. Bonds5

About 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide

3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 56764541) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID56764541
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-17-4-6-20(7-5-17)8-15-32(29,30)25-12-10-24(11-13-25)22-18(2)23-26(19(22)3)21-9-14-31(27,28)16-21/h4-8,15,21H,9-14,16H2,1-3H3/b15-8+
InChIKeyJPDKEFGCEPJTSV-OVCLIPMQSA-N
XLogP2.29
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 94659124
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818294
3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
CID 94659108
N-(2,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508190
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 90508272
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 90508242
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 56764541) is 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide is Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)cc1.
What is the InChIKey of 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is JPDKEFGCEPJTSV-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-17-4-6-20(7-5-17)8-15-32(29,30)25-12-10-24(11-13-25)22-18(2)23-26(19(22)3)21-9-14-31(27,28)16-21/h4-8,15,21H,9-14,16H2,1-3H3/b15-8+.
What are the key properties of 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 478.64 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 56764541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).