methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate

C19H21F3N4O4S — CID 59177161

IUPACmethyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(C(=O)OC)n2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H21F3N4O4S/c1-5-26-15-10-12(19(20,21)22)6-7-13(15)23-17(26)11(2)24-31(28,29)16-9-8-14(25(16)3)18(27)30-4/h6-11,24H,5H2,1-4H3/t11-/m1/s1
InChIKeyIZGLHGJPQPFFKG-LLVKDONJSA-N
MW458.46 g/mol
LogP3.24
Rot. Bonds6

About methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 59177161) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID59177161
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Namemethyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(C(=O)OC)n2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H21F3N4O4S/c1-5-26-15-10-12(19(20,21)22)6-7-13(15)23-17(26)11(2)24-31(28,29)16-9-8-14(25(16)3)18(27)30-4/h6-11,24H,5H2,1-4H3/t11-/m1/s1
InChIKeyIZGLHGJPQPFFKG-LLVKDONJSA-N
XLogP3.24
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 59177161) is methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate is CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C(=O)OC)n2C)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is IZGLHGJPQPFFKG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-5-26-15-10-12(19(20,21)22)6-7-13(15)23-17(26)11(2)24-31(28,29)16-9-8-14(25(16)3)18(27)30-4/h6-11,24H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 59177161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).