2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile

C18H16FN3O2S — CID 53380237

IUPAC2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile
SMILESCN1c2cc(-c3cccc(F)c3C#N)ccc2N(CC2CC2)S1(=O)=O
InChIInChI=1S/C18H16FN3O2S/c1-21-18-9-13(14-3-2-4-16(19)15(14)10-20)7-8-17(18)22(25(21,23)24)11-12-5-6-12/h2-4,7-9,12H,5-6,11H2,1H3
InChIKeyUPIWDGSZITWUMA-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.28
Rot. Bonds3

About 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile

2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile (PubChem CID 53380237) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile
PubChem CID53380237
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile
SMILESCN1c2cc(-c3cccc(F)c3C#N)ccc2N(CC2CC2)S1(=O)=O
InChIInChI=1S/C18H16FN3O2S/c1-21-18-9-13(14-3-2-4-16(19)15(14)10-20)7-8-17(18)22(25(21,23)24)11-12-5-6-12/h2-4,7-9,12H,5-6,11H2,1H3
InChIKeyUPIWDGSZITWUMA-UHFFFAOYSA-N
XLogP3.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile (CID 53380237) is 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile is CN1c2cc(-c3cccc(F)c3C#N)ccc2N(CC2CC2)S1(=O)=O.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile?
The InChIKey is UPIWDGSZITWUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-21-18-9-13(14-3-2-4-16(19)15(14)10-20)7-8-17(18)22(25(21,23)24)11-12-5-6-12/h2-4,7-9,12H,5-6,11H2,1H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile?
2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 53380237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).