[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C24H26F2N2O5S — CID 55419173

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O5S/c1-17(24(30)27-22-12-9-19(25)16-21(22)26)33-23(29)13-8-18-6-10-20(11-7-18)34(31,32)28-14-4-2-3-5-15-28/h6-13,16-17H,2-5,14-15H2,1H3,(H,27,30)/b13-8+
InChIKeyCMABESYNPZUAED-MDWZMJQESA-N
MW492.54 g/mol
LogP4.11
Rot. Bonds7

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 55419173) has the molecular formula C24H26F2N2O5S and a molecular weight of 492.54 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID55419173
Molecular FormulaC24H26F2N2O5S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O5S/c1-17(24(30)27-22-12-9-19(25)16-21(22)26)33-23(29)13-8-18-6-10-20(11-7-18)34(31,32)28-14-4-2-3-5-15-28/h6-13,16-17H,2-5,14-15H2,1H3,(H,27,30)/b13-8+
InChIKeyCMABESYNPZUAED-MDWZMJQESA-N
XLogP4.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55416969
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 7649305
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55511266
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 16525227
2-(2,4-difluorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17070647

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 55419173) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is CMABESYNPZUAED-MDWZMJQESA-N. The full InChI is InChI=1S/C24H26F2N2O5S/c1-17(24(30)27-22-12-9-19(25)16-21(22)26)33-23(29)13-8-18-6-10-20(11-7-18)34(31,32)28-14-4-2-3-5-15-28/h6-13,16-17H,2-5,14-15H2,1H3,(H,27,30)/b13-8+.
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 492.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55419173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).