[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C23H28F2N2O6S — CID 27676789

IUPAC[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H28F2N2O6S/c1-4-31-19-13-16(14-20(32-5-2)22(19)33-6-3)23(28)26-9-11-27(12-10-26)34(29,30)21-8-7-17(24)15-18(21)25/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyXEAOSCYTAWWRHL-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.31
Rot. Bonds9

About [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 27676789) has the molecular formula C23H28F2N2O6S and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID27676789
Molecular FormulaC23H28F2N2O6S
Molecular Weight498.55 g/mol
Exact Mass498.16
IUPAC Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OCC)c1OCC
InChIInChI=1S/C23H28F2N2O6S/c1-4-31-19-13-16(14-20(32-5-2)22(19)33-6-3)23(28)26-9-11-27(12-10-26)34(29,30)21-8-7-17(24)15-18(21)25/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyXEAOSCYTAWWRHL-UHFFFAOYSA-N
XLogP3.31
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 26381982
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-phenylmethoxy-4-pyridinyl)methanone
CID 55997871
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 46420992

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 27676789) is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OCC)c1OCC.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is XEAOSCYTAWWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O6S/c1-4-31-19-13-16(14-20(32-5-2)22(19)33-6-3)23(28)26-9-11-27(12-10-26)34(29,30)21-8-7-17(24)15-18(21)25/h7-8,13-15H,4-6,9-12H2,1-3H3.
What are the key properties of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 498.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 27676789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).