[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C19H19FN4O5S2 — CID 16512525

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2cccc3nsnc23)c1
InChIInChI=1S/C19H19FN4O5S2/c1-3-24(4-2)31(27,28)12-8-9-14(20)13(10-12)19(26)29-11-17(25)21-15-6-5-7-16-18(15)23-30-22-16/h5-10H,3-4,11H2,1-2H3,(H,21,25)
InChIKeyHSXQFVYENWANCG-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.66
Rot. Bonds8

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512525) has the molecular formula C19H19FN4O5S2 and a molecular weight of 466.52 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512525
Molecular FormulaC19H19FN4O5S2
Molecular Weight466.52 g/mol
Exact Mass466.08
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2cccc3nsnc23)c1
InChIInChI=1S/C19H19FN4O5S2/c1-3-24(4-2)31(27,28)12-8-9-14(20)13(10-12)19(26)29-11-17(25)21-15-6-5-7-16-18(15)23-30-22-16/h5-10H,3-4,11H2,1-2H3,(H,21,25)
InChIKeyHSXQFVYENWANCG-UHFFFAOYSA-N
XLogP2.66
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718509
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512532
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512419
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512481

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512525) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2cccc3nsnc23)c1.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is HSXQFVYENWANCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S2/c1-3-24(4-2)31(27,28)12-8-9-14(20)13(10-12)19(26)29-11-17(25)21-15-6-5-7-16-18(15)23-30-22-16/h5-10H,3-4,11H2,1-2H3,(H,21,25).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 466.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).