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

C19H27NO4S — CID 6610045

IUPACethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H27NO4S/c1-6-24-18(21)15-9-12-17(19(3,4)5)20(13-15)25(22,23)16-10-7-14(2)8-11-16/h7-11,17H,6,12-13H2,1-5H3
InChIKeyZVMQYMKFSWHDBA-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.29
Rot. Bonds4

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

ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610045) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610045
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Nameethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H27NO4S/c1-6-24-18(21)15-9-12-17(19(3,4)5)20(13-15)25(22,23)16-10-7-14(2)8-11-16/h7-11,17H,6,12-13H2,1-5H3
InChIKeyZVMQYMKFSWHDBA-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610045) is ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is ZVMQYMKFSWHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-6-24-18(21)15-9-12-17(19(3,4)5)20(13-15)25(22,23)16-10-7-14(2)8-11-16/h7-11,17H,6,12-13H2,1-5H3.
What are the key properties of ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).