1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine

C19H23FN2O2S — CID 56587176

IUPAC1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C19H23FN2O2S/c1-15-5-3-8-19(16(15)2)21-9-11-22(12-10-21)25(23,24)14-17-6-4-7-18(20)13-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLSLDTTCDCTWQRO-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.09
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine

1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine (PubChem CID 56587176) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
PubChem CID56587176
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C19H23FN2O2S/c1-15-5-3-8-19(16(15)2)21-9-11-22(12-10-21)25(23,24)14-17-6-4-7-18(20)13-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLSLDTTCDCTWQRO-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24746587
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340404
1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
CID 56549598
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 56587215
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine (CID 56587176) is 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine is Cc1cccc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The InChIKey is LSLDTTCDCTWQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-15-5-3-8-19(16(15)2)21-9-11-22(12-10-21)25(23,24)14-17-6-4-7-18(20)13-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine has a molecular weight of 362.47 g/mol, XLogP of 3.09, 4 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-[(3-fluorophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 56587176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).