[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C19H20N2O6S — CID 16567085

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O6S/c1-12(22)16-9-4-5-10-17(16)20-18(23)13(2)27-19(24)14-7-6-8-15(11-14)21-28(3,25)26/h4-11,13,21H,1-3H3,(H,20,23)
InChIKeyJYYGYYOYJRHSIG-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.44
Rot. Bonds7

About [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 16567085) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID16567085
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O6S/c1-12(22)16-9-4-5-10-17(16)20-18(23)13(2)27-19(24)14-7-6-8-15(11-14)21-28(3,25)26/h4-11,13,21H,1-3H3,(H,20,23)
InChIKeyJYYGYYOYJRHSIG-UHFFFAOYSA-N
XLogP2.44
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 55418395
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 4876899
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 16567085) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is JYYGYYOYJRHSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-12(22)16-9-4-5-10-17(16)20-18(23)13(2)27-19(24)14-7-6-8-15(11-14)21-28(3,25)26/h4-11,13,21H,1-3H3,(H,20,23).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 404.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).