(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C17H18F2N2O5S — CID 33075196

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)on1
InChIInChI=1S/C17H18F2N2O5S/c1-11-8-14(26-20-11)10-25-17(22)12-4-6-21(7-5-12)27(23,24)16-9-13(18)2-3-15(16)19/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyWILAJNMORWDXJU-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.41
Rot. Bonds5

About (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 33075196) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID33075196
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)on1
InChIInChI=1S/C17H18F2N2O5S/c1-11-8-14(26-20-11)10-25-17(22)12-4-6-21(7-5-12)27(23,24)16-9-13(18)2-3-15(16)19/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyWILAJNMORWDXJU-UHFFFAOYSA-N
XLogP2.41
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34160582
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075168
[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
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394560
1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 49083017
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]methanone
CID 55432762

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 33075196) is (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WILAJNMORWDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c1-11-8-14(26-20-11)10-25-17(22)12-4-6-21(7-5-12)27(23,24)16-9-13(18)2-3-15(16)19/h2-3,8-9,12H,4-7,10H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 33075196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).