methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate

C17H16F2N2O5S — CID 9495068

IUPACmethyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-10-6-7-11(17(23)26-2)8-14(10)21-15(22)9-20-27(24,25)16-12(18)4-3-5-13(16)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyFGZYHEZGIBZDAP-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate (PubChem CID 9495068) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
PubChem CID9495068
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Namemethyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-10-6-7-11(17(23)26-2)8-14(10)21-15(22)9-20-27(24,25)16-12(18)4-3-5-13(16)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyFGZYHEZGIBZDAP-UHFFFAOYSA-N
XLogP1.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate 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

methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
N-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 9164959
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820428
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate (CID 9495068) is methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate?
The InChIKey is FGZYHEZGIBZDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-10-6-7-11(17(23)26-2)8-14(10)21-15(22)9-20-27(24,25)16-12(18)4-3-5-13(16)19/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate has a molecular weight of 398.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9495068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).