[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C20H22N4O3S2 — CID 20910800

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c(C)c1
InChIInChI=1S/C20H22N4O3S2/c1-14-5-6-19(15(2)12-14)29(26,27)24-9-7-23(8-10-24)20(25)17-13-16(21-22-17)18-4-3-11-28-18/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
InChIKeyDNVROYZPOCMFIZ-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.90
Rot. Bonds4

About [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 20910800) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID20910800
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c(C)c1
InChIInChI=1S/C20H22N4O3S2/c1-14-5-6-19(15(2)12-14)29(26,27)24-9-7-23(8-10-24)20(25)17-13-16(21-22-17)18-4-3-11-28-18/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
InChIKeyDNVROYZPOCMFIZ-UHFFFAOYSA-N
XLogP2.90
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzenesulfonyl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)piperazine
CID 8889263
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 16303626
1-(benzenesulfonyl)-4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazine
CID 17406798
1-(4-Bromobenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910793
1-(4-Chlorobenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910797
1-[(5-Chlorothiophen-2-YL)sulfonyl]-4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazine
CID 20910818
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021221
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021225
1-[3-(4-Bromophenyl)-1H-pyrazole-5-carbonyl]-4-[(5-bromothiophen-2-YL)sulfonyl]piperazine
CID 16021251
1-[3-(4-Bromophenyl)-1H-pyrazole-5-carbonyl]-4-(2,4-dimethylbenzenesulfonyl)piperazine
CID 16021255
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021259
N-({1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
CID 16189501

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 20910800) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is DNVROYZPOCMFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-14-5-6-19(15(2)12-14)29(26,27)24-9-7-23(8-10-24)20(25)17-13-16(21-22-17)18-4-3-11-28-18/h3-6,11-13H,7-10H2,1-2H3,(H,21,22).
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 430.56 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 20910800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).