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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, ethyl ester
CID 55971
4-Amino-benzoic acid 3-(1H-benzoimidazol-2-yl)-propyl ester
CID 651225
methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 44413045
methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524208
methyl 3-[[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524940
methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524942
methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524944
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946
methyl 3-[[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524952
methyl 3-[[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524956

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).