1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine

C17H18ClFN2O2S — CID 22204929

IUPAC1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S/c18-17-12-15(19)7-6-14(17)13-20-8-10-21(11-9-20)24(22,23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2
InChIKeyVBPXPGAXALGJPU-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.99
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine

1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine (PubChem CID 22204929) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
PubChem CID22204929
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC Name1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S/c18-17-12-15(19)7-6-14(17)13-20-8-10-21(11-9-20)24(22,23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2
InChIKeyVBPXPGAXALGJPU-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-(benzenesulfonyl)-4-[2-(2,4-dichlorophenyl)ethyl]piperazine
CID 113075244
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 19583337
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine (CID 22204929) is 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine is O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine?
The InChIKey is VBPXPGAXALGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c18-17-12-15(19)7-6-14(17)13-20-8-10-21(11-9-20)24(22,23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine?
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine has a molecular weight of 368.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 22204929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).