2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone

C25H29ClF2N2O4S — CID 110080909

IUPAC2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCCC1
InChIInChI=1S/C25H29ClF2N2O4S/c26-19-5-7-20(8-6-19)34-18-25(16-24(31)29-12-2-1-3-13-29)11-4-14-30(17-25)35(32,33)21-9-10-22(27)23(28)15-21/h5-10,15H,1-4,11-14,16-18H2
InChIKeySTKAQMDLZWJOOG-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.87
Rot. Bonds7

About 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone

2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110080909) has the molecular formula C25H29ClF2N2O4S and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110080909
Molecular FormulaC25H29ClF2N2O4S
Molecular Weight527.03 g/mol
Exact Mass526.15
IUPAC Name2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCCC1
InChIInChI=1S/C25H29ClF2N2O4S/c26-19-5-7-20(8-6-19)34-18-25(16-24(31)29-12-2-1-3-13-29)11-4-14-30(17-25)35(32,33)21-9-10-22(27)23(28)15-21/h5-10,15H,1-4,11-14,16-18H2
InChIKeySTKAQMDLZWJOOG-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-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (CID 110080909) is 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCCC1.
What is the InChIKey of 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is STKAQMDLZWJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N2O4S/c26-19-5-7-20(8-6-19)34-18-25(16-24(31)29-12-2-1-3-13-29)11-4-14-30(17-25)35(32,33)21-9-10-22(27)23(28)15-21/h5-10,15H,1-4,11-14,16-18H2.
What are the key properties of 2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-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-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).