ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate

C13H12BrNO4S — CID 162420887

IUPACethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H12BrNO4S/c1-2-19-13(16)10-8-12(14)15(9-10)20(17,18)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeySXMBFSZHXOPXRJ-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate

ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate (PubChem CID 162420887) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
PubChem CID162420887
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Nameethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H12BrNO4S/c1-2-19-13(16)10-8-12(14)15(9-10)20(17,18)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeySXMBFSZHXOPXRJ-UHFFFAOYSA-N
XLogP2.66
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
CID 158970570
CID 158970570
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
CID 175730155
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69140376

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate (CID 162420887) is ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate is CCOC(=O)c1cc(Br)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate?
The InChIKey is SXMBFSZHXOPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-2-19-13(16)10-8-12(14)15(9-10)20(17,18)11-6-4-3-5-7-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate?
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate is sourced from PubChem (CID 162420887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).