ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate

C20H19NO4S — CID 51359206

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3
InChIKeyMVPSRLYXVKSWNR-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.88
Rot. Bonds5

About ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (PubChem CID 51359206) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
PubChem CID51359206
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3
InChIKeyMVPSRLYXVKSWNR-UHFFFAOYSA-N
XLogP3.88
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (CID 51359206) is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is MVPSRLYXVKSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 51359206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).