ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate

C18H25F2NO4S — CID 45227600

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(Cc2ccc(F)cc2F)(C(=O)OCC)C1
InChIInChI=1S/C18H25F2NO4S/c1-3-10-26(23,24)21-9-5-8-18(13-21,17(22)25-4-2)12-14-6-7-15(19)11-16(14)20/h6-7,11H,3-5,8-10,12-13H2,1-2H3
InChIKeyUPNUICQUWTYHQN-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.89
Rot. Bonds7

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate (PubChem CID 45227600) has the molecular formula C18H25F2NO4S and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
PubChem CID45227600
Molecular FormulaC18H25F2NO4S
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(Cc2ccc(F)cc2F)(C(=O)OCC)C1
InChIInChI=1S/C18H25F2NO4S/c1-3-10-26(23,24)21-9-5-8-18(13-21,17(22)25-4-2)12-14-6-7-15(19)11-16(14)20/h6-7,11H,3-5,8-10,12-13H2,1-2H3
InChIKeyUPNUICQUWTYHQN-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate (CID 45227600) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate is CCCS(=O)(=O)N1CCCC(Cc2ccc(F)cc2F)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The InChIKey is UPNUICQUWTYHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO4S/c1-3-10-26(23,24)21-9-5-8-18(13-21,17(22)25-4-2)12-14-6-7-15(19)11-16(14)20/h6-7,11H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).