[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate

C20H21FN2O6S — CID 42900320

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O6S/c1-12(23-30(27,28)18-9-7-16(21)8-10-18)20(26)29-14(3)19(25)22-17-6-4-5-15(11-17)13(2)24/h4-12,14,23H,1-3H3,(H,22,25)
InChIKeySQIHNWWFWGPDCL-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.27
Rot. Bonds8

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 42900320) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID42900320
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O6S/c1-12(23-30(27,28)18-9-7-16(21)8-10-18)20(26)29-14(3)19(25)22-17-6-4-5-15(11-17)13(2)24/h4-12,14,23H,1-3H3,(H,22,25)
InChIKeySQIHNWWFWGPDCL-UHFFFAOYSA-N
XLogP2.27
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609267
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307038
propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499299

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate (CID 42900320) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is SQIHNWWFWGPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-12(23-30(27,28)18-9-7-16(21)8-10-18)20(26)29-14(3)19(25)22-17-6-4-5-15(11-17)13(2)24/h4-12,14,23H,1-3H3,(H,22,25).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 436.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42900320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).