[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C15H17ClFNO5S2 — CID 8668359

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESC[C@@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO5S2/c1-9(15(20)18-13-3-2-10(17)6-12(13)16)23-14(19)7-24-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,20)/t9-,11+/m1/s1
InChIKeyCDOCIJCYOHSCMH-KOLCDFICSA-N
MW409.89 g/mol
LogP2.27
Rot. Bonds6

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668359) has the molecular formula C15H17ClFNO5S2 and a molecular weight of 409.89 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668359
Molecular FormulaC15H17ClFNO5S2
Molecular Weight409.89 g/mol
Exact Mass409.02
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESC[C@@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO5S2/c1-9(15(20)18-13-3-2-10(17)6-12(13)16)23-14(19)7-24-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,20)/t9-,11+/m1/s1
InChIKeyCDOCIJCYOHSCMH-KOLCDFICSA-N
XLogP2.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725040
[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724977
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9123992
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506058
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668359) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is C[C@@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is CDOCIJCYOHSCMH-KOLCDFICSA-N. The full InChI is InChI=1S/C15H17ClFNO5S2/c1-9(15(20)18-13-3-2-10(17)6-12(13)16)23-14(19)7-24-11-4-5-25(21,22)8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,20)/t9-,11+/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 409.89 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).