(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C20H20ClNO4S — CID 155513675

IUPAC(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13-3-5-15(6-4-13)19-17(20(23)24)11-12-18(22(19)27(2,25)26)14-7-9-16(21)10-8-14/h3-11,18-19H,12H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyMMVJMHVOSJTUAC-OALUTQOASA-N
MW405.90 g/mol
LogP4.11
Rot. Bonds4

About (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155513675) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155513675
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13-3-5-15(6-4-13)19-17(20(23)24)11-12-18(22(19)27(2,25)26)14-7-9-16(21)10-8-14/h3-11,18-19H,12H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyMMVJMHVOSJTUAC-OALUTQOASA-N
XLogP4.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155513675) is (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is MMVJMHVOSJTUAC-OALUTQOASA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-13-3-5-15(6-4-13)19-17(20(23)24)11-12-18(22(19)27(2,25)26)14-7-9-16(21)10-8-14/h3-11,18-19H,12H2,1-2H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 405.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155513675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).