ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate

C21H19N3O6S — CID 162693822

IUPACethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILES[C-]#[N+]c1ccc([C@H]2CC=C(C(=O)OCC)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-3-30-21(25)16-6-13-20(15-4-7-17(22-2)8-5-15)23(14-16)31(28,29)19-11-9-18(10-12-19)24(26)27/h4-12,20H,3,13-14H2,1H3/t20-/m1/s1
InChIKeyLEBQZRGEBSPUMW-HXUWFJFHSA-N
MW441.47 g/mol
LogP3.77
Rot. Bonds6

About ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 162693822) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID162693822
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Nameethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILES[C-]#[N+]c1ccc([C@H]2CC=C(C(=O)OCC)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-3-30-21(25)16-6-13-20(15-4-7-17(22-2)8-5-15)23(14-16)31(28,29)19-11-9-18(10-12-19)24(26)27/h4-12,20H,3,13-14H2,1H3/t20-/m1/s1
InChIKeyLEBQZRGEBSPUMW-HXUWFJFHSA-N
XLogP3.77
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359084
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242783
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
ethyl 2-phenyl-1-(2-trimethylsilylethylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610189
ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610139
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656355
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 162693822) is ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is [C-]#[N+]c1ccc([C@H]2CC=C(C(=O)OCC)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LEBQZRGEBSPUMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-30-21(25)16-6-13-20(15-4-7-17(22-2)8-5-15)23(14-16)31(28,29)19-11-9-18(10-12-19)24(26)27/h4-12,20H,3,13-14H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 162693822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).