[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C24H20F2N2O6S — CID 4025059

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H20F2N2O6S/c1-14(29)16-3-7-18(8-4-16)27-23(30)15(2)34-24(31)17-5-9-19(10-6-17)28-35(32,33)20-11-12-21(25)22(26)13-20/h3-13,15,28H,1-2H3,(H,27,30)
InChIKeyKTPDIMBPWGDQOJ-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.15
Rot. Bonds8

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 4025059) has the molecular formula C24H20F2N2O6S and a molecular weight of 502.50 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID4025059
Molecular FormulaC24H20F2N2O6S
Molecular Weight502.50 g/mol
Exact Mass502.10
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H20F2N2O6S/c1-14(29)16-3-7-18(8-4-16)27-23(30)15(2)34-24(31)17-5-9-19(10-6-17)28-35(32,33)20-11-12-21(25)22(26)13-20/h3-13,15,28H,1-2H3,(H,27,30)
InChIKeyKTPDIMBPWGDQOJ-UHFFFAOYSA-N
XLogP4.15
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 4025059) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is KTPDIMBPWGDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O6S/c1-14(29)16-3-7-18(8-4-16)27-23(30)15(2)34-24(31)17-5-9-19(10-6-17)28-35(32,33)20-11-12-21(25)22(26)13-20/h3-13,15,28H,1-2H3,(H,27,30).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 502.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4025059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).