methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate

C13H13BrN2O4S — CID 20938603

IUPACmethyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c[nH]1
InChIInChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-3-2-4-10(14)5-9/h2-6,8,15-16H,7H2,1H3
InChIKeyXLOXCTCITDPSEX-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938603) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938603
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Namemethyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c[nH]1
InChIInChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-3-2-4-10(14)5-9/h2-6,8,15-16H,7H2,1H3
InChIKeyXLOXCTCITDPSEX-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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Related Compounds

methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
methyl 4-[(5-methyl-2-pyridinyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22551846
1H-Pyrrole-2-carboxylic acid, 1-((2-amino-5-methylphenyl)sulfonyl)-, ethyl ester
CID 464830
Methyl 4-[({1-[(4-methylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025629
Methyl 4-[({1-[(2,5-dimethylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025633
methyl 4-{[benzyl(tert-butyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938572
methyl 4-{[(2-fluorophenyl)(propyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938589
Ethyl 1-methyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 22515783
Methyl 4-{[2-(4-chlorophenyl)ethyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22551871
methyl 4-{[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 22551963
methyl 4-{[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 22551964
Methyl 4-{[2-(4-methylphenyl)ethyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22551999

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938603) is methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c[nH]1.
What is the InChIKey of methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XLOXCTCITDPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-20-13(17)12-6-11(8-15-12)21(18,19)16-7-9-3-2-4-10(14)5-9/h2-6,8,15-16H,7H2,1H3.
What are the key properties of methyl 4-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(3-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-[(3-bromophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).