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

C19H22N2O4S — CID 101242783

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc[nH]2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H22N2O4S/c1-3-25-19(22)15-8-11-18(17-5-4-12-20-17)21(13-15)26(23,24)16-9-6-14(2)7-10-16/h4-10,12,18,20H,3,11,13H2,1-2H3
InChIKeyKPUJVNRVNMXTHX-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 101242783) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID101242783
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc[nH]2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H22N2O4S/c1-3-25-19(22)15-8-11-18(17-5-4-12-20-17)21(13-15)26(23,24)16-9-6-14(2)7-10-16/h4-10,12,18,20H,3,11,13H2,1-2H3
InChIKeyKPUJVNRVNMXTHX-UHFFFAOYSA-N
XLogP2.95
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
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)-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
ethyl 2-phenyl-1-(2-trimethylsilylethylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610189
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202
ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 177480854
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 101242783) is ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccc[nH]2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is KPUJVNRVNMXTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-25-19(22)15-8-11-18(17-5-4-12-20-17)21(13-15)26(23,24)16-9-6-14(2)7-10-16/h4-10,12,18,20H,3,11,13H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 101242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).