ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate

C27H25NO6S — CID 139191932

IUPACethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccccc2)N(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H25NO6S/c1-3-34-27(30)23-18-24(19-10-6-4-7-11-19)28(35(31,32)22-12-8-5-9-13-22)26(29)25(23)20-14-16-21(33-2)17-15-20/h4-18,23,25H,3H2,1-2H3/t23-,25+/m0/s1
InChIKeySNCNFZVZVAXSKS-UKILVPOCSA-N
MW491.57 g/mol
LogP4.23
Rot. Bonds7

About ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate

ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate (PubChem CID 139191932) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
PubChem CID139191932
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Nameethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccccc2)N(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H25NO6S/c1-3-34-27(30)23-18-24(19-10-6-4-7-11-19)28(35(31,32)22-12-8-5-9-13-22)26(29)25(23)20-14-16-21(33-2)17-15-20/h4-18,23,25H,3H2,1-2H3/t23-,25+/m0/s1
InChIKeySNCNFZVZVAXSKS-UKILVPOCSA-N
XLogP4.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate with MolForge

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Related Compounds

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CID 16724985
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CID 53230920
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581401
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CID 102294386
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
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CID 124746961
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (6S)-6-(4-methoxyphenyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate (CID 139191932) is ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate is CCOC(=O)[C@H]1C=C(c2ccccc2)N(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate?
The InChIKey is SNCNFZVZVAXSKS-UKILVPOCSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-3-34-27(30)23-18-24(19-10-6-4-7-11-19)28(35(31,32)22-12-8-5-9-13-22)26(29)25(23)20-14-16-21(33-2)17-15-20/h4-18,23,25H,3H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate?
ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate is sourced from PubChem (CID 139191932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).