[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

C17H14FN3O5S2 — CID 22830608

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H14FN3O5S2/c18-13-6-5-11(28(20,24)25)9-12(13)17(23)26-10-16(22)21-14-3-1-2-4-15(14)27-8-7-19/h1-6,9H,8,10H2,(H,21,22)(H2,20,24,25)
InChIKeyAIQCICWNBRIJOM-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.88
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 22830608) has the molecular formula C17H14FN3O5S2 and a molecular weight of 423.45 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID22830608
Molecular FormulaC17H14FN3O5S2
Molecular Weight423.45 g/mol
Exact Mass423.04
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H14FN3O5S2/c18-13-6-5-11(28(20,24)25)9-12(13)17(23)26-10-16(22)21-14-3-1-2-4-15(14)27-8-7-19/h1-6,9H,8,10H2,(H,21,22)(H2,20,24,25)
InChIKeyAIQCICWNBRIJOM-UHFFFAOYSA-N
XLogP1.88
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 40674456
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 30059250
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (CID 22830608) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is N#CCSc1ccccc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is AIQCICWNBRIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5S2/c18-13-6-5-11(28(20,24)25)9-12(13)17(23)26-10-16(22)21-14-3-1-2-4-15(14)27-8-7-19/h1-6,9H,8,10H2,(H,21,22)(H2,20,24,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 423.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 22830608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).