methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate

C13H13BrN2O4S — CID 20938609

IUPACmethyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)c[nH]1
InChIInChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-2-4-10(14)5-3-9/h2-6,8,15-16H,7H2,1H3
InChIKeyQVZYBQFUMGHPAW-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938609) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938609
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Namemethyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)c[nH]1
InChIInChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-2-4-10(14)5-3-9/h2-6,8,15-16H,7H2,1H3
InChIKeyQVZYBQFUMGHPAW-UHFFFAOYSA-N
XLogP2.04
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938609) is methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)c[nH]1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QVZYBQFUMGHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-2-4-10(14)5-3-9/h2-6,8,15-16H,7H2,1H3.
What are the key properties of methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 373.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).