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

C25H29Cl3N2O4S — CID 125022550

IUPAC2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCCCC1
InChIInChI=1S/C25H29Cl3N2O4S/c26-19-8-10-20(11-9-19)34-18-25(16-23(31)29-13-2-1-3-14-29)12-5-15-30(17-25)35(32,33)22-7-4-6-21(27)24(22)28/h4,6-11H,1-3,5,12-18H2/t25-/m0/s1
InChIKeyYRGUTMLAYWKSEH-VWLOTQADSA-N
MW559.94 g/mol
LogP5.90
Rot. Bonds7

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

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125022550) has the molecular formula C25H29Cl3N2O4S and a molecular weight of 559.94 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125022550
Molecular FormulaC25H29Cl3N2O4S
Molecular Weight559.94 g/mol
Exact Mass558.09
IUPAC Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCCCC1
InChIInChI=1S/C25H29Cl3N2O4S/c26-19-8-10-20(11-9-19)34-18-25(16-23(31)29-13-2-1-3-14-29)12-5-15-30(17-25)35(32,33)22-7-4-6-21(27)24(22)28/h4,6-11H,1-3,5,12-18H2/t25-/m0/s1
InChIKeyYRGUTMLAYWKSEH-VWLOTQADSA-N
XLogP5.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)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-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
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-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080660
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
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-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (CID 125022550) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCCCC1.
What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is YRGUTMLAYWKSEH-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29Cl3N2O4S/c26-19-8-10-20(11-9-19)34-18-25(16-23(31)29-13-2-1-3-14-29)12-5-15-30(17-25)35(32,33)22-7-4-6-21(27)24(22)28/h4,6-11H,1-3,5,12-18H2/t25-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 559.94 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125022550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).