methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate

C12H12N2O4S — CID 166676966

IUPACmethyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)ccn1S(N)(=O)=O
InChIInChI=1S/C12H12N2O4S/c1-18-12(15)11-10(9-5-3-2-4-6-9)7-8-14(11)19(13,16)17/h2-8H,1H3,(H2,13,16,17)
InChIKeyDXMDPUSLQSRJNP-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.99
Rot. Bonds3

About methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate

methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate (PubChem CID 166676966) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate
PubChem CID166676966
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)ccn1S(N)(=O)=O
InChIInChI=1S/C12H12N2O4S/c1-18-12(15)11-10(9-5-3-2-4-6-9)7-8-14(11)19(13,16)17/h2-8H,1H3,(H2,13,16,17)
InChIKeyDXMDPUSLQSRJNP-UHFFFAOYSA-N
XLogP0.99
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate (CID 166676966) is methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccccc2)ccn1S(N)(=O)=O.
What is the InChIKey of methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate?
The InChIKey is DXMDPUSLQSRJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-18-12(15)11-10(9-5-3-2-4-6-9)7-8-14(11)19(13,16)17/h2-8H,1H3,(H2,13,16,17).
What are the key properties of methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate?
methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 166676966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).