[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone

C22H21ClN4O5S — CID 24594848

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O5S/c23-16-2-4-17(5-3-16)33(29,30)27-9-7-26(8-10-27)22(28)18-14-24-25-21(18)15-1-6-19-20(13-15)32-12-11-31-19/h1-6,13-14H,7-12H2,(H,24,25)
InChIKeyKWPOJTVWOXTIAS-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.65
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone (PubChem CID 24594848) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
PubChem CID24594848
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O5S/c23-16-2-4-17(5-3-16)33(29,30)27-9-7-26(8-10-27)22(28)18-14-24-25-21(18)15-1-6-19-20(13-15)32-12-11-31-19/h1-6,13-14H,7-12H2,(H,24,25)
InChIKeyKWPOJTVWOXTIAS-UHFFFAOYSA-N
XLogP2.65
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16595504
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24682732
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24641860
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone (CID 24594848) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone?
The InChIKey is KWPOJTVWOXTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c23-16-2-4-17(5-3-16)33(29,30)27-9-7-26(8-10-27)22(28)18-14-24-25-21(18)15-1-6-19-20(13-15)32-12-11-31-19/h1-6,13-14H,7-12H2,(H,24,25).
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone has a molecular weight of 488.95 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 24594848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).