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

C19H18FN3O5S — CID 42900322

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)OC(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18FN3O5S/c1-12(23-29(26,27)17-8-6-15(20)7-9-17)19(25)28-13(2)18(24)22-16-5-3-4-14(10-16)11-21/h3-10,12-13,23H,1-2H3,(H,22,24)
InChIKeyRBCJJNWJGGRRJP-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.93
Rot. Bonds7

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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 42900322) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID42900322
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)OC(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18FN3O5S/c1-12(23-29(26,27)17-8-6-15(20)7-9-17)19(25)28-13(2)18(24)22-16-5-3-4-14(10-16)11-21/h3-10,12-13,23H,1-2H3,(H,22,24)
InChIKeyRBCJJNWJGGRRJP-UHFFFAOYSA-N
XLogP1.93
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609271
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
CID 124588327
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882467
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate (CID 42900322) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate is CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)OC(C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is RBCJJNWJGGRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-12(23-29(26,27)17-8-6-15(20)7-9-17)19(25)28-13(2)18(24)22-16-5-3-4-14(10-16)11-21/h3-10,12-13,23H,1-2H3,(H,22,24).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 419.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42900322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).