2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone

C27H35ClN2O4S — CID 124979940

IUPAC2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)c1
InChIInChI=1S/C27H35ClN2O4S/c1-21-8-6-9-24(16-21)35(32,33)30-15-7-12-27(19-30,18-26(31)29-13-4-3-5-14-29)20-34-23-10-11-25(28)22(2)17-23/h6,8-11,16-17H,3-5,7,12-15,18-20H2,1-2H3/t27-/m1/s1
InChIKeyMFFFOOUSZPWPNR-HHHXNRCGSA-N
MW519.11 g/mol
LogP5.21
Rot. Bonds7

About 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124979940) has the molecular formula C27H35ClN2O4S and a molecular weight of 519.11 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124979940
Molecular FormulaC27H35ClN2O4S
Molecular Weight519.11 g/mol
Exact Mass518.20
IUPAC Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)c1
InChIInChI=1S/C27H35ClN2O4S/c1-21-8-6-9-24(16-21)35(32,33)30-15-7-12-27(19-30,18-26(31)29-13-4-3-5-14-29)20-34-23-10-11-25(28)22(2)17-23/h6,8-11,16-17H,3-5,7,12-15,18-20H2,1-2H3/t27-/m1/s1
InChIKeyMFFFOOUSZPWPNR-HHHXNRCGSA-N
XLogP5.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
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-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (CID 124979940) is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)c1.
What is the InChIKey of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is MFFFOOUSZPWPNR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35ClN2O4S/c1-21-8-6-9-24(16-21)35(32,33)30-15-7-12-27(19-30,18-26(31)29-13-4-3-5-14-29)20-34-23-10-11-25(28)22(2)17-23/h6,8-11,16-17H,3-5,7,12-15,18-20H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 519.11 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124979940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).