1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride

C21H25ClN4O4S2 — CID 90483064

IUPAC1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C21H24N4O4S2.ClH/c1-17-21(18(2)25(22-17)19-9-5-3-6-10-19)31(28,29)24-15-13-23(14-16-24)30(26,27)20-11-7-4-8-12-20;/h3-12H,13-16H2,1-2H3;1H
InChIKeyUXCNDFHBRHCQEL-UHFFFAOYSA-N
MW497.04 g/mol
LogP2.61
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride

1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride (PubChem CID 90483064) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride
PubChem CID90483064
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C21H24N4O4S2.ClH/c1-17-21(18(2)25(22-17)19-9-5-3-6-10-19)31(28,29)24-15-13-23(14-16-24)30(26,27)20-11-7-4-8-12-20;/h3-12H,13-16H2,1-2H3;1H
InChIKeyUXCNDFHBRHCQEL-UHFFFAOYSA-N
XLogP2.61
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
1-(4-butylphenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine
CID 17301213
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-pyridin-2-ylpiperazine
CID 19682926
1-(4-chlorophenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507181
1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine
CID 22208018
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazine
CID 53075855
[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53028420
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
1-(4-chlorophenyl)-4-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperazine
CID 53076060
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507187
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzenesulfonamide
CID 972247

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride (CID 90483064) is 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride?
The InChIKey is UXCNDFHBRHCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2.ClH/c1-17-21(18(2)25(22-17)19-9-5-3-6-10-19)31(28,29)24-15-13-23(14-16-24)30(26,27)20-11-7-4-8-12-20;/h3-12H,13-16H2,1-2H3;1H.
What are the key properties of 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride?
1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 90483064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).