methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate

C18H17F2NO4S — CID 18189777

IUPACmethyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2SC(F)F)ccc1OC
InChIInChI=1S/C18H17F2NO4S/c1-24-14-8-7-11(9-13(14)17(23)25-2)10-21-16(22)12-5-3-4-6-15(12)26-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyBZMUOMYMNPGRKM-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.73
Rot. Bonds7

About methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 18189777) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate
PubChem CID18189777
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Namemethyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2SC(F)F)ccc1OC
InChIInChI=1S/C18H17F2NO4S/c1-24-14-8-7-11(9-13(14)17(23)25-2)10-21-16(22)12-5-3-4-6-15(12)26-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyBZMUOMYMNPGRKM-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18196193
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
methyl 2-methoxy-5-[[(5-phenyl-1H-pyrazole-4-carbonyl)amino]methyl]benzoate
CID 17415360
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120550605
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[(furan-3-carbonylamino)methyl]-2-methoxybenzoate
CID 51265623
methyl 5-[[(5-acetylthiophene-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 18113017
2-(difluoromethylsulfanyl)-N-(2-methoxyphenyl)benzamide
CID 17424318

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate (CID 18189777) is methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)c2ccccc2SC(F)F)ccc1OC.
What is the InChIKey of methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is BZMUOMYMNPGRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-24-14-8-7-11(9-13(14)17(23)25-2)10-21-16(22)12-5-3-4-6-15(12)26-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22).
What are the key properties of methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 381.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 18189777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).