1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine

C18H21FN2O2S — CID 694818

IUPAC1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C18H21FN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3
InChIKeyHEQIGXQYZNHMLR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.95
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine

1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine (PubChem CID 694818) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
PubChem CID694818
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C18H21FN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3
InChIKeyHEQIGXQYZNHMLR-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 110865706
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168468
1-(4-fluorophenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 3756255
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
4-(2,3-dimethylphenyl)-N'-(4-fluorophenyl)sulfonylpiperazine-1-carboximidamide
CID 46256511
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one
CID 20921795
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine (CID 694818) is 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine?
The InChIKey is HEQIGXQYZNHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine?
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine has a molecular weight of 348.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 694818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).