[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate

C19H16Cl2F2N2O5S — CID 46624286

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H16Cl2F2N2O5S/c1-9(18(26)24-16-6-10(22)2-5-15(16)23)30-19(27)12-7-17(14(21)8-13(12)20)31(28,29)25-11-3-4-11/h2,5-9,11,25H,3-4H2,1H3,(H,24,26)
InChIKeyZKFCICYBIQRJKI-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.90
Rot. Bonds7

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate (PubChem CID 46624286) has the molecular formula C19H16Cl2F2N2O5S and a molecular weight of 493.32 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
PubChem CID46624286
Molecular FormulaC19H16Cl2F2N2O5S
Molecular Weight493.32 g/mol
Exact Mass492.01
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H16Cl2F2N2O5S/c1-9(18(26)24-16-6-10(22)2-5-15(16)23)30-19(27)12-7-17(14(21)8-13(12)20)31(28,29)25-11-3-4-11/h2,5-9,11,25H,3-4H2,1H3,(H,24,26)
InChIKeyZKFCICYBIQRJKI-UHFFFAOYSA-N
XLogP3.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate with MolForge

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Related Compounds

propan-2-yl 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46574592
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55319401
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062723
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 92733265
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679283
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate (CID 46624286) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate is CC(OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The InChIKey is ZKFCICYBIQRJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N2O5S/c1-9(18(26)24-16-6-10(22)2-5-15(16)23)30-19(27)12-7-17(14(21)8-13(12)20)31(28,29)25-11-3-4-11/h2,5-9,11,25H,3-4H2,1H3,(H,24,26).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate has a molecular weight of 493.32 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).