(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C18H17ClF2N2O4S — CID 34160582

IUPAC(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H17ClF2N2O4S/c19-17-4-1-12(10-22-17)11-27-18(24)13-5-7-23(8-6-13)28(25,26)16-9-14(20)2-3-15(16)21/h1-4,9-10,13H,5-8,11H2
InChIKeyFWOXTHDXLWBOJW-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.16
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 34160582) has the molecular formula C18H17ClF2N2O4S and a molecular weight of 430.86 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID34160582
Molecular FormulaC18H17ClF2N2O4S
Molecular Weight430.86 g/mol
Exact Mass430.06
IUPAC Name(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H17ClF2N2O4S/c19-17-4-1-12(10-22-17)11-27-18(24)13-5-7-23(8-6-13)28(25,26)16-9-14(20)2-3-15(16)21/h1-4,9-10,13H,5-8,11H2
InChIKeyFWOXTHDXLWBOJW-UHFFFAOYSA-N
XLogP3.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075168
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 25310532

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 34160582) is (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1ccc(Cl)nc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FWOXTHDXLWBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O4S/c19-17-4-1-12(10-22-17)11-27-18(24)13-5-7-23(8-6-13)28(25,26)16-9-14(20)2-3-15(16)21/h1-4,9-10,13H,5-8,11H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 430.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 34160582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).