(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C27H24FNO6S — CID 155559578

IUPAC(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H24FNO6S/c1-17-7-9-18(10-8-17)23-16-15-22(26(30)31)25(19-11-13-20(28)14-12-19)29(23)36(33,34)24-6-4-3-5-21(24)27(32)35-2/h3-15,23,25H,16H2,1-2H3,(H,30,31)/t23-,25-/m0/s1
InChIKeyBRLUIOSNMBADHD-ZCYQVOJMSA-N
MW509.56 g/mol
LogP4.81
Rot. Bonds6

About (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155559578) has the molecular formula C27H24FNO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155559578
Molecular FormulaC27H24FNO6S
Molecular Weight509.56 g/mol
Exact Mass509.13
IUPAC Name(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H24FNO6S/c1-17-7-9-18(10-8-17)23-16-15-22(26(30)31)25(19-11-13-20(28)14-12-19)29(23)36(33,34)24-6-4-3-5-21(24)27(32)35-2/h3-15,23,25H,16H2,1-2H3,(H,30,31)/t23-,25-/m0/s1
InChIKeyBRLUIOSNMBADHD-ZCYQVOJMSA-N
XLogP4.81
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155559578) is (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is COC(=O)c1ccccc1S(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is BRLUIOSNMBADHD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H24FNO6S/c1-17-7-9-18(10-8-17)23-16-15-22(26(30)31)25(19-11-13-20(28)14-12-19)29(23)36(33,34)24-6-4-3-5-21(24)27(32)35-2/h3-15,23,25H,16H2,1-2H3,(H,30,31)/t23-,25-/m0/s1.
What are the key properties of (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155559578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).