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

C21H22N2O6S — CID 134977460

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H22N2O6S/c1-3-29-21(24)17-8-13-20(16-6-9-18(10-7-16)23(25)26)22(14-17)30(27,28)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZYROTTRPQYCFRT-FQEVSTJZSA-N
MW430.48 g/mol
LogP3.53
Rot. Bonds6

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

ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134977460) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134977460
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H22N2O6S/c1-3-29-21(24)17-8-13-20(16-6-9-18(10-7-16)23(25)26)22(14-17)30(27,28)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZYROTTRPQYCFRT-FQEVSTJZSA-N
XLogP3.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134977460) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is ZYROTTRPQYCFRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-29-21(24)17-8-13-20(16-6-9-18(10-7-16)23(25)26)22(14-17)30(27,28)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134977460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).