2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone

C25H31ClN2O5S — CID 110081366

IUPAC2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
SMILESCc1ccccc1S(=O)(=O)N1CCOC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H31ClN2O5S/c1-20-8-3-4-11-23(20)34(30,31)28-14-15-33-25(18-28,17-24(29)27-12-5-2-6-13-27)19-32-22-10-7-9-21(26)16-22/h3-4,7-11,16H,2,5-6,12-15,17-19H2,1H3
InChIKeyIONFWZUOERKNHJ-UHFFFAOYSA-N
MW507.05 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone

2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 110081366) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID110081366
Molecular FormulaC25H31ClN2O5S
Molecular Weight507.05 g/mol
Exact Mass506.16
IUPAC Name2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
SMILESCc1ccccc1S(=O)(=O)N1CCOC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H31ClN2O5S/c1-20-8-3-4-11-23(20)34(30,31)28-14-15-33-25(18-28,17-24(29)27-12-5-2-6-13-27)19-32-22-10-7-9-21(26)16-22/h3-4,7-11,16H,2,5-6,12-15,17-19H2,1H3
InChIKeyIONFWZUOERKNHJ-UHFFFAOYSA-N
XLogP3.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.05
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-(4-bromophenyl)sulfonyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124978788
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008068
2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
CID 110081335
2-[(2R)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008067
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
CID 124974237
2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081338
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[2-[(3-chlorophenoxy)methyl]-4-[5-(2-fluorophenyl)furan-2-carbonyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081359

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone (CID 110081366) is 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone is Cc1ccccc1S(=O)(=O)N1CCOC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1.
What is the InChIKey of 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is IONFWZUOERKNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5S/c1-20-8-3-4-11-23(20)34(30,31)28-14-15-33-25(18-28,17-24(29)27-12-5-2-6-13-27)19-32-22-10-7-9-21(26)16-22/h3-4,7-11,16H,2,5-6,12-15,17-19H2,1H3.
What are the key properties of 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone?
2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 507.05 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110081366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).