methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate

C13H14N2O4S — CID 6625902

IUPACmethyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c[nH]1
InChIInChI=1S/C13H14N2O4S/c1-19-13(16)12-7-11(9-14-12)20(17,18)15-8-10-5-3-2-4-6-10/h2-7,9,14-15H,8H2,1H3
InChIKeyKAJOTXSBBAPJEW-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate

methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 6625902) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID6625902
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c[nH]1
InChIInChI=1S/C13H14N2O4S/c1-19-13(16)12-7-11(9-14-12)20(17,18)15-8-10-5-3-2-4-6-10/h2-7,9,14-15H,8H2,1H3
InChIKeyKAJOTXSBBAPJEW-UHFFFAOYSA-N
XLogP1.28
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 477802
CID 477802
CID 477807
CID 477807
CID 2810316
CID 2810316
CID 6625945
CID 6625945
CID 22515634
CID 22515634
CID 22551846
CID 22551846
CID 22552063
CID 22552063
CID 205982
CID 205982
CID 11593641
CID 11593641
CID 464829
CID 464829
CID 464830
CID 464830
CID 4780076
CID 4780076

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 6625902) is methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KAJOTXSBBAPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-13(16)12-7-11(9-14-12)20(17,18)15-8-10-5-3-2-4-6-10/h2-7,9,14-15H,8H2,1H3.
What are the key properties of methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6625902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).