3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole

C22H19F2N2O4S- — CID 135285083

IUPAC3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole
SMILESCc1[nH]c(-c2cc(CNS(=O)[O-])ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIInChI=1S/C22H20F2N2O4S/c1-12-21-15(3-2-4-18(21)27)22(26-12)16-9-13(11-25-31(28)29)5-7-19(16)30-20-8-6-14(23)10-17(20)24/h5-10,25-26H,2-4,11H2,1H3,(H,28,29)/p-1
InChIKeyBQWFMOGXCANZHQ-UHFFFAOYSA-M
MW445.47 g/mol
LogP4.46
Rot. Bonds6

About 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole

3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole (PubChem CID 135285083) has the molecular formula C22H19F2N2O4S- and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole
PubChem CID135285083
Molecular FormulaC22H19F2N2O4S-
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Name3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole
SMILESCc1[nH]c(-c2cc(CNS(=O)[O-])ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIInChI=1S/C22H20F2N2O4S/c1-12-21-15(3-2-4-18(21)27)22(26-12)16-9-13(11-25-31(28)29)5-7-19(16)30-20-8-6-14(23)10-17(20)24/h5-10,25-26H,2-4,11H2,1H3,(H,28,29)/p-1
InChIKeyBQWFMOGXCANZHQ-UHFFFAOYSA-M
XLogP4.46
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole (CID 135285083) is 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole is Cc1[nH]c(-c2cc(CNS(=O)[O-])ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole?
The InChIKey is BQWFMOGXCANZHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20F2N2O4S/c1-12-21-15(3-2-4-18(21)27)22(26-12)16-9-13(11-25-31(28)29)5-7-19(16)30-20-8-6-14(23)10-17(20)24/h5-10,25-26H,2-4,11H2,1H3,(H,28,29)/p-1.
What are the key properties of 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole?
3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole has a molecular weight of 445.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)-5-[(sulfinatoamino)methyl]phenyl]-1-methyl-7-oxo-2,4,5,6-tetrahydroisoindole is sourced from PubChem (CID 135285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).