methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate

C25H28ClNO6S2 — CID 54496719

IUPACmethyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
SMILESCCOC(=O)C=C1CN(C(C(=O)OC)c2ccccc2Cl)CCC1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28ClNO6S2/c1-4-33-23(28)15-18-16-27(24(25(29)32-3)20-7-5-6-8-21(20)26)14-13-22(18)34-35(30,31)19-11-9-17(2)10-12-19/h5-12,15,22,24H,4,13-14,16H2,1-3H3
InChIKeyXZPRLCRUBAAKIG-UHFFFAOYSA-N
MW538.09 g/mol
LogP4.55
Rot. Bonds8

About methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate (PubChem CID 54496719) has the molecular formula C25H28ClNO6S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
PubChem CID54496719
Molecular FormulaC25H28ClNO6S2
Molecular Weight538.09 g/mol
Exact Mass537.10
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
SMILESCCOC(=O)C=C1CN(C(C(=O)OC)c2ccccc2Cl)CCC1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28ClNO6S2/c1-4-33-23(28)15-18-16-27(24(25(29)32-3)20-7-5-6-8-21(20)26)14-13-22(18)34-35(30,31)19-11-9-17(2)10-12-19/h5-12,15,22,24H,4,13-14,16H2,1-3H3
InChIKeyXZPRLCRUBAAKIG-UHFFFAOYSA-N
XLogP4.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170
methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
CID 95710311
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107156
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
CID 169069148
(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
CID 71497118

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate (CID 54496719) is methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate is CCOC(=O)C=C1CN(C(C(=O)OC)c2ccccc2Cl)CCC1SS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate?
The InChIKey is XZPRLCRUBAAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO6S2/c1-4-33-23(28)15-18-16-27(24(25(29)32-3)20-7-5-6-8-21(20)26)14-13-22(18)34-35(30,31)19-11-9-17(2)10-12-19/h5-12,15,22,24H,4,13-14,16H2,1-3H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate has a molecular weight of 538.09 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate is sourced from PubChem (CID 54496719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).