(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C15H17BrN2O5S — CID 55459706

IUPAC(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2ccc(OC)c(Br)c2)n(C)c1
InChIInChI=1S/C15H17BrN2O5S/c1-17-24(20,21)11-7-13(18(2)8-11)15(19)23-9-10-4-5-14(22-3)12(16)6-10/h4-8,17H,9H2,1-3H3
InChIKeyHLISEBQLPOLRGR-UHFFFAOYSA-N
MW417.28 g/mol
LogP2.06
Rot. Bonds6

About (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55459706) has the molecular formula C15H17BrN2O5S and a molecular weight of 417.28 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55459706
Molecular FormulaC15H17BrN2O5S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Name(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2ccc(OC)c(Br)c2)n(C)c1
InChIInChI=1S/C15H17BrN2O5S/c1-17-24(20,21)11-7-13(18(2)8-11)15(19)23-9-10-4-5-14(22-3)12(16)6-10/h4-8,17H,9H2,1-3H3
InChIKeyHLISEBQLPOLRGR-UHFFFAOYSA-N
XLogP2.06
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322696
2-[(3-bromo-4-methoxyphenyl)methoxy]-N'-methylacetohydrazide
CID 116846729
3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459390
(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 8975037
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321412
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 55564863
methyl 4-[(2,4-dimethoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 22515636
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
CID 116553852
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321158
(4-bromophenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670152
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321852

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55459706) is (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCc2ccc(OC)c(Br)c2)n(C)c1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is HLISEBQLPOLRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5S/c1-17-24(20,21)11-7-13(18(2)8-11)15(19)23-9-10-4-5-14(22-3)12(16)6-10/h4-8,17H,9H2,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
(3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55459706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).