[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate

C35H35Cl2NO6S — CID 58573562

IUPAC[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C(=O)C(C)(COS(=O)(=O)c3ccc(C)cc3)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C35H35Cl2NO6S/c1-23-8-16-30(17-9-23)45(40,41)44-22-35(2)20-31(25-6-5-7-28(37)18-25)33(24-10-13-27(36)14-11-24)38(34(35)39)21-26-12-15-29(42-3)19-32(26)43-4/h5-19,31,33H,20-22H2,1-4H3/t31-,33-,35?/m1/s1
InChIKeyZUUXRBPDNMTLBU-RFEFMQKASA-N
MW668.64 g/mol
LogP7.99
Rot. Bonds10

About [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate

[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58573562) has the molecular formula C35H35Cl2NO6S and a molecular weight of 668.64 g/mol. Its IUPAC name is [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID58573562
Molecular FormulaC35H35Cl2NO6S
Molecular Weight668.64 g/mol
Exact Mass667.16
IUPAC Name[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C(=O)C(C)(COS(=O)(=O)c3ccc(C)cc3)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C35H35Cl2NO6S/c1-23-8-16-30(17-9-23)45(40,41)44-22-35(2)20-31(25-6-5-7-28(37)18-25)33(24-10-13-27(36)14-11-24)38(34(35)39)21-26-12-15-29(42-3)19-32(26)43-4/h5-19,31,33H,20-22H2,1-4H3/t31-,33-,35?/m1/s1
InChIKeyZUUXRBPDNMTLBU-RFEFMQKASA-N
XLogP7.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573739
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175120064
(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one
CID 138641652
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 14230611
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138642353
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367870
3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine
CID 174696763
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde
CID 88546790

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate (CID 58573562) is [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate is COc1ccc(CN2C(=O)C(C)(COS(=O)(=O)c3ccc(C)cc3)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZUUXRBPDNMTLBU-RFEFMQKASA-N. The full InChI is InChI=1S/C35H35Cl2NO6S/c1-23-8-16-30(17-9-23)45(40,41)44-22-35(2)20-31(25-6-5-7-28(37)18-25)33(24-10-13-27(36)14-11-24)38(34(35)39)21-26-12-15-29(42-3)19-32(26)43-4/h5-19,31,33H,20-22H2,1-4H3/t31-,33-,35?/m1/s1.
What are the key properties of [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate?
[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 668.64 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58573562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).