N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide

C23H22FN3O3S — CID 122244006

IUPACN-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide
SMILESCN1c2cc(F)c(NC(=O)CC(c3ccccc3)c3ccccc3)cc2N(C)S1(=O)=O
InChIInChI=1S/C23H22FN3O3S/c1-26-21-14-19(24)20(15-22(21)27(2)31(26,29)30)25-23(28)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,25,28)
InChIKeyHFPCESGBXYBYJZ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.12
Rot. Bonds5

About N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide

N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide (PubChem CID 122244006) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide
PubChem CID122244006
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide
SMILESCN1c2cc(F)c(NC(=O)CC(c3ccccc3)c3ccccc3)cc2N(C)S1(=O)=O
InChIInChI=1S/C23H22FN3O3S/c1-26-21-14-19(24)20(15-22(21)27(2)31(26,29)30)25-23(28)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,25,28)
InChIKeyHFPCESGBXYBYJZ-UHFFFAOYSA-N
XLogP4.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide
CID 122244036
2-(4-chlorophenoxy)-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)acetamide
CID 122244004
N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)thiophene-2-carboxamide
CID 122244007
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3,3-diphenylpropanamide
CID 60556708
N-(2-aminophenyl)-3,3-diphenylpropanamide
CID 28866940
N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 122244042
(3S)-N-(4-chloro-2-fluorophenyl)-3-phenylbutanamide
CID 7774548
3-amino-N-(2-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 43114261
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenylbutanamide
CID 122243963
N-methyl-3,3-diphenylpropanamide
CID 3373592
N-(3-acetamidophenyl)-3,3-diphenylpropanamide
CID 1190632

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide?
The IUPAC name of N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide (CID 122244006) is N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide.
What is the SMILES notation for N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide?
The canonical SMILES for N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide is CN1c2cc(F)c(NC(=O)CC(c3ccccc3)c3ccccc3)cc2N(C)S1(=O)=O.
What is the InChIKey of N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide?
The InChIKey is HFPCESGBXYBYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-26-21-14-19(24)20(15-22(21)27(2)31(26,29)30)25-23(28)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,25,28).
What are the key properties of N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide?
N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide has a molecular weight of 439.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3,3-diphenylpropanamide is sourced from PubChem (CID 122244006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).