(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C18H16N2O6S — CID 146469234

IUPAC(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H16N2O6S/c21-18(22)14-6-11-17(13-4-2-1-3-5-13)19(12-14)27(25,26)16-9-7-15(8-10-16)20(23)24/h1-10,17H,11-12H2,(H,21,22)/t17-/m1/s1
InChIKeyLSUPRFCSQYKIPK-QGZVFWFLSA-N
MW388.40 g/mol
LogP2.74
Rot. Bonds5

About (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 146469234) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID146469234
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H16N2O6S/c21-18(22)14-6-11-17(13-4-2-1-3-5-13)19(12-14)27(25,26)16-9-7-15(8-10-16)20(23)24/h1-10,17H,11-12H2,(H,21,22)/t17-/m1/s1
InChIKeyLSUPRFCSQYKIPK-QGZVFWFLSA-N
XLogP2.74
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469236
(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
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656355
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 162693822
(2S)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102704
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 146469234) is (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is LSUPRFCSQYKIPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16N2O6S/c21-18(22)14-6-11-17(13-4-2-1-3-5-13)19(12-14)27(25,26)16-9-7-15(8-10-16)20(23)24/h1-10,17H,11-12H2,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 146469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).