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

C19H17NO4S — CID 15304772

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO4S/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/h3-13H,1-2H3
InChIKeyKGIWZAGORPCTJA-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.49
Rot. Bonds4

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

methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (PubChem CID 15304772) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
PubChem CID15304772
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO4S/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/h3-13H,1-2H3
InChIKeyKGIWZAGORPCTJA-UHFFFAOYSA-N
XLogP3.49
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate (CID 15304772) is methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is COC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is KGIWZAGORPCTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/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/h3-13H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 15304772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).