[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C18H16ClF2NO5S2 — CID 31657307

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClF2NO5S2/c19-17-4-3-16(28-17)15(23)10-27-18(24)11-5-7-22(8-6-11)29(25,26)12-1-2-13(20)14(21)9-12/h1-4,9,11H,5-8,10H2
InChIKeyRPIUEAGTDBDZHV-UHFFFAOYSA-N
MW463.91 g/mol
LogP3.51
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 31657307) has the molecular formula C18H16ClF2NO5S2 and a molecular weight of 463.91 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID31657307
Molecular FormulaC18H16ClF2NO5S2
Molecular Weight463.91 g/mol
Exact Mass463.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClF2NO5S2/c19-17-4-3-16(28-17)15(23)10-27-18(24)11-5-7-22(8-6-11)29(25,26)12-1-2-13(20)14(21)9-12/h1-4,9,11H,5-8,10H2
InChIKeyRPIUEAGTDBDZHV-UHFFFAOYSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793341
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55362109
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4843809
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793360
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2490622
N-(4-amino-3,5-dichlorophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16577110
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 31657307) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is RPIUEAGTDBDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO5S2/c19-17-4-3-16(28-17)15(23)10-27-18(24)11-5-7-22(8-6-11)29(25,26)12-1-2-13(20)14(21)9-12/h1-4,9,11H,5-8,10H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 463.91 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 31657307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).