2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone

C25H24ClFN2O3S — CID 157390737

IUPAC2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCc1c(Cl)cccc1CC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C25H24ClFN2O3S/c1-18-19(6-5-9-23(18)26)16-25(30)22-17-21(10-11-24(22)27)33(31,32)29-14-12-28(13-15-29)20-7-3-2-4-8-20/h2-11,17H,12-16H2,1H3
InChIKeyBLYXCDNWGIYBNG-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.72
Rot. Bonds6

About 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone

2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone (PubChem CID 157390737) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
PubChem CID157390737
Molecular FormulaC25H24ClFN2O3S
Molecular Weight487.00 g/mol
Exact Mass486.12
IUPAC Name2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCc1c(Cl)cccc1CC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C25H24ClFN2O3S/c1-18-19(6-5-9-23(18)26)16-25(30)22-17-21(10-11-24(22)27)33(31,32)29-14-12-28(13-15-29)20-7-3-2-4-8-20/h2-11,17H,12-16H2,1H3
InChIKeyBLYXCDNWGIYBNG-UHFFFAOYSA-N
XLogP4.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 2369448
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 1216990
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4279992
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone (CID 157390737) is 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone is Cc1c(Cl)cccc1CC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is BLYXCDNWGIYBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-18-19(6-5-9-23(18)26)16-25(30)22-17-21(10-11-24(22)27)33(31,32)29-14-12-28(13-15-29)20-7-3-2-4-8-20/h2-11,17H,12-16H2,1H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone?
2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 487.00 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 157390737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).