methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate

C19H17F3N2O4S — CID 67411528

IUPACmethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1
InChIInChI=1S/C19H17F3N2O4S/c1-23-17-8-11(14-7-12(18(25)28-2)3-5-15(14)20)4-6-16(17)24(29(23,26)27)10-13-9-19(13,21)22/h3-8,13H,9-10H2,1-2H3
InChIKeyBVAYVJWLMSBLBC-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate

methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate (PubChem CID 67411528) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate
PubChem CID67411528
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Namemethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1
InChIInChI=1S/C19H17F3N2O4S/c1-23-17-8-11(14-7-12(18(25)28-2)3-5-15(14)20)4-6-16(17)24(29(23,26)27)10-13-9-19(13,21)22/h3-8,13H,9-10H2,1-2H3
InChIKeyBVAYVJWLMSBLBC-UHFFFAOYSA-N
XLogP3.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate (CID 67411528) is methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2ccc3c(c2)N(C)S(=O)(=O)N3CC2CC2(F)F)c1.
What is the InChIKey of methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate?
The InChIKey is BVAYVJWLMSBLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-23-17-8-11(14-7-12(18(25)28-2)3-5-15(14)20)4-6-16(17)24(29(23,26)27)10-13-9-19(13,21)22/h3-8,13H,9-10H2,1-2H3.
What are the key properties of methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate?
methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate has a molecular weight of 426.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-fluorobenzoate is sourced from PubChem (CID 67411528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).