2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

C25H29ClF2N2O4S — CID 110080660

IUPAC2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCCC1
InChIInChI=1S/C25H29ClF2N2O4S/c26-19-7-9-20(10-8-19)34-18-25(17-23(31)29-13-2-1-3-14-29)11-15-30(16-12-25)35(32,33)24-21(27)5-4-6-22(24)28/h4-10H,1-3,11-18H2
InChIKeyHYEGNGANMVHRFQ-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080660) has the molecular formula C25H29ClF2N2O4S and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080660
Molecular FormulaC25H29ClF2N2O4S
Molecular Weight527.03 g/mol
Exact Mass526.15
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCCC1
InChIInChI=1S/C25H29ClF2N2O4S/c26-19-7-9-20(10-8-19)34-18-25(17-23(31)29-13-2-1-3-14-29)11-15-30(16-12-25)35(32,33)24-21(27)5-4-6-22(24)28/h4-10H,1-3,11-18H2
InChIKeyHYEGNGANMVHRFQ-UHFFFAOYSA-N
XLogP4.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080455
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576
2-[4-[(4-chlorophenoxy)methyl]-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080660) is 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is HYEGNGANMVHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N2O4S/c26-19-7-9-20(10-8-19)34-18-25(17-23(31)29-13-2-1-3-14-29)11-15-30(16-12-25)35(32,33)24-21(27)5-4-6-22(24)28/h4-10H,1-3,11-18H2.
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 527.03 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).