[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C19H17F2NO7S — CID 2670447

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17F2NO7S/c1-11(17(23)22-13-4-7-15-16(10-13)28-9-8-27-15)29-18(24)12-2-5-14(6-3-12)30(25,26)19(20)21/h2-7,10-11,19H,8-9H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyLNZILMLBDCLONH-NSHDSACASA-N
MW441.41 g/mol
LogP2.64
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2670447) has the molecular formula C19H17F2NO7S and a molecular weight of 441.41 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2670447
Molecular FormulaC19H17F2NO7S
Molecular Weight441.41 g/mol
Exact Mass441.07
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17F2NO7S/c1-11(17(23)22-13-4-7-15-16(10-13)28-9-8-27-15)29-18(24)12-2-5-14(6-3-12)30(25,26)19(20)21/h2-7,10-11,19H,8-9H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyLNZILMLBDCLONH-NSHDSACASA-N
XLogP2.64
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 42899760
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 42969030
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 18777281
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 2670447) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is LNZILMLBDCLONH-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F2NO7S/c1-11(17(23)22-13-4-7-15-16(10-13)28-9-8-27-15)29-18(24)12-2-5-14(6-3-12)30(25,26)19(20)21/h2-7,10-11,19H,8-9H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 441.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).