methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

C19H19NO4S — CID 15306355

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-13-12-17(19(21)24-2)18(20)15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3
InChIKeyDWKZWCHKTSZXGA-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.84
Rot. Bonds4

About methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 15306355) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID15306355
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-13-12-17(19(21)24-2)18(20)15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3
InChIKeyDWKZWCHKTSZXGA-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 15306355) is methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is DWKZWCHKTSZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-13-12-17(19(21)24-2)18(20)15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 15306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).