[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C20H23FN2O5S2 — CID 55420201

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S2/c1-14(19(24)22-16-8-6-7-15(21)13-16)28-20(25)18(11-12-29-2)23-30(26,27)17-9-4-3-5-10-17/h3-10,13-14,18,23H,11-12H2,1-2H3,(H,22,24)
InChIKeyPOAJZKYAENKWIM-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.80
Rot. Bonds10

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55420201) has the molecular formula C20H23FN2O5S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55420201
Molecular FormulaC20H23FN2O5S2
Molecular Weight454.55 g/mol
Exact Mass454.10
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S2/c1-14(19(24)22-16-8-6-7-15(21)13-16)28-20(25)18(11-12-29-2)23-30(26,27)17-9-4-3-5-10-17/h3-10,13-14,18,23H,11-12H2,1-2H3,(H,22,24)
InChIKeyPOAJZKYAENKWIM-UHFFFAOYSA-N
XLogP2.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420250
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294681
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294671
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579693
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
CID 55962404

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55420201) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is POAJZKYAENKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S2/c1-14(19(24)22-16-8-6-7-15(21)13-16)28-20(25)18(11-12-29-2)23-30(26,27)17-9-4-3-5-10-17/h3-10,13-14,18,23H,11-12H2,1-2H3,(H,22,24).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 454.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55420201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).