ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate

C20H24N2O4S — CID 53025954

IUPACethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3
InChIKeyOGHQRMRKMOAXAT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate (PubChem CID 53025954) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
PubChem CID53025954
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3
InChIKeyOGHQRMRKMOAXAT-UHFFFAOYSA-N
XLogP3.29
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 91886917
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154858542
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 53025956
ethyl 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 20761743
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 97100247
ethyl 3,5-dimethyl-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 71907954
2,4-dimethyl-5-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 166205095

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate (CID 53025954) is ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OGHQRMRKMOAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53025954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).