[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C20H19ClF2N2O5S — CID 16528254

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(F)c(F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H19ClF2N2O5S/c1-13-2-4-14(5-3-13)31(28,29)25-8-6-24(7-9-25)19(26)12-30-20(27)15-10-17(22)18(23)11-16(15)21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVIPMEGVXLSDMKA-UHFFFAOYSA-N
MW472.90 g/mol
LogP2.62
Rot. Bonds5

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 16528254) has the molecular formula C20H19ClF2N2O5S and a molecular weight of 472.90 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID16528254
Molecular FormulaC20H19ClF2N2O5S
Molecular Weight472.90 g/mol
Exact Mass472.07
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(F)c(F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H19ClF2N2O5S/c1-13-2-4-14(5-3-13)31(28,29)25-8-6-24(7-9-25)19(26)12-30-20(27)15-10-17(22)18(23)11-16(15)21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVIPMEGVXLSDMKA-UHFFFAOYSA-N
XLogP2.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645934
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523439
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774349
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 16528254) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(F)c(F)cc3Cl)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is VIPMEGVXLSDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5S/c1-13-2-4-14(5-3-13)31(28,29)25-8-6-24(7-9-25)19(26)12-30-20(27)15-10-17(22)18(23)11-16(15)21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 472.90 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 16528254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).