[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate

C17H16F2N2O5S — CID 8736148

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-11(17(23)21-12-7-8-14(18)15(19)9-12)26-16(22)10-20-27(24,25)13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyIOWRNTRIDWXICB-NSHDSACASA-N
MW398.39 g/mol
LogP1.81
Rot. Bonds7

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate (PubChem CID 8736148) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
PubChem CID8736148
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-11(17(23)21-12-7-8-14(18)15(19)9-12)26-16(22)10-20-27(24,25)13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyIOWRNTRIDWXICB-NSHDSACASA-N
XLogP1.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 18275205
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736003
(2S)-N-(3,4-difluorophenyl)-2-phenoxypropanamide
CID 670052
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate (CID 8736148) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate is C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate?
The InChIKey is IOWRNTRIDWXICB-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-11(17(23)21-12-7-8-14(18)15(19)9-12)26-16(22)10-20-27(24,25)13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate has a molecular weight of 398.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate is sourced from PubChem (CID 8736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).