N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine

C18H22FN3O2S — CID 154973847

IUPACN-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine
SMILESC=N/C=C(/F)c1c(C)cccc1S(=O)(=O)N1CC2CCNC2C12CC2
InChIInChI=1S/C18H22FN3O2S/c1-12-4-3-5-15(16(12)14(19)10-20-2)25(23,24)22-11-13-6-9-21-17(13)18(22)7-8-18/h3-5,10,13,17,21H,2,6-9,11H2,1H3/b14-10+
InChIKeyNHTKAFFSYVMCMC-GXDHUFHOSA-N
MW363.46 g/mol
LogP2.48
Rot. Bonds4

About N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine

N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine (PubChem CID 154973847) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine.

Molecular Properties

Compound NameN-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine
PubChem CID154973847
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC NameN-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine
SMILESC=N/C=C(/F)c1c(C)cccc1S(=O)(=O)N1CC2CCNC2C12CC2
InChIInChI=1S/C18H22FN3O2S/c1-12-4-3-5-15(16(12)14(19)10-20-2)25(23,24)22-11-13-6-9-21-17(13)18(22)7-8-18/h3-5,10,13,17,21H,2,6-9,11H2,1H3/b14-10+
InChIKeyNHTKAFFSYVMCMC-GXDHUFHOSA-N
XLogP2.48
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine?
The IUPAC name of N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine (CID 154973847) is N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine.
What is the SMILES notation for N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine?
The canonical SMILES for N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine is C=N/C=C(/F)c1c(C)cccc1S(=O)(=O)N1CC2CCNC2C12CC2.
What is the InChIKey of N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine?
The InChIKey is NHTKAFFSYVMCMC-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-12-4-3-5-15(16(12)14(19)10-20-2)25(23,24)22-11-13-6-9-21-17(13)18(22)7-8-18/h3-5,10,13,17,21H,2,6-9,11H2,1H3/b14-10+.
What are the key properties of N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine?
N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine has a molecular weight of 363.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine is sourced from PubChem (CID 154973847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).