methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate

C18H19FN2O5S — CID 99132598

IUPACmethyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19FN2O5S/c1-12(21(27(3,24)25)16-9-5-7-14(19)11-16)17(22)20-15-8-4-6-13(10-15)18(23)26-2/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyROKBYCLASRESGC-LBPRGKRZSA-N
MW394.42 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate

methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 99132598) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID99132598
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19FN2O5S/c1-12(21(27(3,24)25)16-9-5-7-14(19)11-16)17(22)20-15-8-4-6-13(10-15)18(23)26-2/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyROKBYCLASRESGC-LBPRGKRZSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
N-(3-bromophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132664773
(2S)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132717
(2R)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132716
N-(3,4-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662529
N-(3,5-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662531
(2R)-N-(3-acetylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991470
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 99131905
(2S)-N-(2,6-dimethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132583
N-(2,6-dimethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 53288098
3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
CID 53288438
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 99132598) is methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is ROKBYCLASRESGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-12(21(27(3,24)25)16-9-5-7-14(19)11-16)17(22)20-15-8-4-6-13(10-15)18(23)26-2/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 394.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 99132598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).