1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine

C19H22ClFN2O2S — CID 22204940

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1C
InChIInChI=1S/C19H22ClFN2O2S/c1-14-3-6-18(11-15(14)2)26(24,25)23-9-7-22(8-10-23)13-16-4-5-17(21)12-19(16)20/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyBPIMHPZIKHDRNL-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.60
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine

1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine (PubChem CID 22204940) has the molecular formula C19H22ClFN2O2S and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
PubChem CID22204940
Molecular FormulaC19H22ClFN2O2S
Molecular Weight396.92 g/mol
Exact Mass396.11
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1C
InChIInChI=1S/C19H22ClFN2O2S/c1-14-3-6-18(11-15(14)2)26(24,25)23-9-7-22(8-10-23)13-16-4-5-17(21)12-19(16)20/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyBPIMHPZIKHDRNL-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339747
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine (CID 22204940) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1C.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine?
The InChIKey is BPIMHPZIKHDRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-14-3-6-18(11-15(14)2)26(24,25)23-9-7-22(8-10-23)13-16-4-5-17(21)12-19(16)20/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine?
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine has a molecular weight of 396.92 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 22204940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).