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

C31H35N3O6S — CID 6610139

IUPACethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(N(CC)CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H35N3O6S/c1-5-32(6-2)25-14-10-23(11-15-25)29-21-20-28(31(35)40-7-3)30(24-12-16-26(17-13-24)34(36)37)33(29)41(38,39)27-18-8-22(4)9-19-27/h8-20,29-30H,5-7,21H2,1-4H3/t29-,30-/m0/s1
InChIKeyNRQRKHUSOKASMQ-KYJUHHDHSA-N
MW577.70 g/mol
LogP6.12
Rot. Bonds10

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

ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610139) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610139
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Nameethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(N(CC)CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H35N3O6S/c1-5-32(6-2)25-14-10-23(11-15-25)29-21-20-28(31(35)40-7-3)30(24-12-16-26(17-13-24)34(36)37)33(29)41(38,39)27-18-8-22(4)9-19-27/h8-20,29-30H,5-7,21H2,1-4H3/t29-,30-/m0/s1
InChIKeyNRQRKHUSOKASMQ-KYJUHHDHSA-N
XLogP6.12
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610139) is ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc(N(CC)CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NRQRKHUSOKASMQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-5-32(6-2)25-14-10-23(11-15-25)29-21-20-28(31(35)40-7-3)30(24-12-16-26(17-13-24)34(36)37)33(29)41(38,39)27-18-8-22(4)9-19-27/h8-20,29-30H,5-7,21H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).