ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

C20H21NO4S — CID 51359176

IUPACethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccccc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)17-13-14-21(19(17)16-10-5-4-6-11-16)26(23,24)18-12-8-7-9-15(18)2/h4-13,19H,3,14H2,1-2H3
InChIKeyKPNHCDXBJYVCDH-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359176) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359176
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccccc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)17-13-14-21(19(17)16-10-5-4-6-11-16)26(23,24)18-12-8-7-9-15(18)2/h4-13,19H,3,14H2,1-2H3
InChIKeyKPNHCDXBJYVCDH-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
Ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359109
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610059
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610073
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745724
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
CID 25011448
methyl (E)-3-[2-[[(3S)-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]phenyl]prop-2-enoate
CID 42628467
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263551

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359176) is ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)C1c1ccccc1.
What is the InChIKey of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is KPNHCDXBJYVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(22)17-13-14-21(19(17)16-10-5-4-6-11-16)26(23,24)18-12-8-7-9-15(18)2/h4-13,19H,3,14H2,1-2H3.
What are the key properties of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).