methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate

C19H18F3N3O4S — CID 58101776

IUPACmethyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3c(C)cccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H18F3N3O4S/c1-11-5-4-6-13(19(20,21)22)17(11)30(27,28)25(2)10-16-23-14-8-7-12(18(26)29-3)9-15(14)24-16/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyINDBYYMKTCZMSY-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 58101776) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID58101776
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Namemethyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3c(C)cccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H18F3N3O4S/c1-11-5-4-6-13(19(20,21)22)17(11)30(27,28)25(2)10-16-23-14-8-7-12(18(26)29-3)9-15(14)24-16/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyINDBYYMKTCZMSY-UHFFFAOYSA-N
XLogP3.50
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate (CID 58101776) is methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3c(C)cccc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is INDBYYMKTCZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-11-5-4-6-13(19(20,21)22)17(11)30(27,28)25(2)10-16-23-14-8-7-12(18(26)29-3)9-15(14)24-16/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 441.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 58101776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).