methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C20H21NO4S — CID 58361055

IUPACmethyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H21NO4S/c1-15-8-11-18(12-9-15)26(23,24)21-14-17(20(22)25-2)10-13-19(21)16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyWNOCYPNWCXATDO-LJQANCHMSA-N
MW371.46 g/mol
LogP3.23
Rot. Bonds4

About methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 58361055) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID58361055
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Namemethyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H21NO4S/c1-15-8-11-18(12-9-15)26(23,24)21-14-17(20(22)25-2)10-13-19(21)16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyWNOCYPNWCXATDO-LJQANCHMSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359084
(2R)-1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469236
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656355
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
(2S)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102704
ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242783
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 58361055) is methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WNOCYPNWCXATDO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-15-8-11-18(12-9-15)26(23,24)21-14-17(20(22)25-2)10-13-19(21)16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 58361055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).