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

C24H27ClF2N2O5S — CID 110080774

IUPAC2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1
InChIInChI=1S/C24H27ClF2N2O5S/c25-18-2-5-20(6-3-18)34-17-24(15-23(30)28-10-12-33-13-11-28)8-1-9-29(16-24)35(31,32)22-7-4-19(26)14-21(22)27/h2-7,14H,1,8-13,15-17H2
InChIKeyVBSBBCJFKXUYMW-UHFFFAOYSA-N
MW529.01 g/mol
LogP3.72
Rot. Bonds7

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

2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110080774) has the molecular formula C24H27ClF2N2O5S and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110080774
Molecular FormulaC24H27ClF2N2O5S
Molecular Weight529.01 g/mol
Exact Mass528.13
IUPAC Name2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1
InChIInChI=1S/C24H27ClF2N2O5S/c25-18-2-5-20(6-3-18)34-17-24(15-23(30)28-10-12-33-13-11-28)8-1-9-29(16-24)35(31,32)22-7-4-19(26)14-21(22)27/h2-7,14H,1,8-13,15-17H2
InChIKeyVBSBBCJFKXUYMW-UHFFFAOYSA-N
XLogP3.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[1-(2,5-dichlorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990447
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone (CID 110080774) is 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone is O=C(CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1.
What is the InChIKey of 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is VBSBBCJFKXUYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O5S/c25-18-2-5-20(6-3-18)34-17-24(15-23(30)28-10-12-33-13-11-28)8-1-9-29(16-24)35(31,32)22-7-4-19(26)14-21(22)27/h2-7,14H,1,8-13,15-17H2.
What are the key properties of 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone?
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 529.01 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).