1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene

C22H26FN2O2S- — CID 90401919

IUPAC1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene
SMILESCNC1Cc2cc(F)c(CC3(NS(=O)[O-])CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H27FN2O2S/c1-24-21-13-16-12-20(23)17(14-22(8-5-9-22)25-28(26)27)11-18(16)19(21)10-15-6-3-2-4-7-15/h2-4,6-7,11-12,19,21,24-25H,5,8-10,13-14H2,1H3,(H,26,27)/p-1
InChIKeyZDLSSMXGJZMHMS-UHFFFAOYSA-M
MW401.53 g/mol
LogP3.14
Rot. Bonds7

About 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene

1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene (PubChem CID 90401919) has the molecular formula C22H26FN2O2S- and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene
PubChem CID90401919
Molecular FormulaC22H26FN2O2S-
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene
SMILESCNC1Cc2cc(F)c(CC3(NS(=O)[O-])CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H27FN2O2S/c1-24-21-13-16-12-20(23)17(14-22(8-5-9-22)25-28(26)27)11-18(16)19(21)10-15-6-3-2-4-7-15/h2-4,6-7,11-12,19,21,24-25H,5,8-10,13-14H2,1H3,(H,26,27)/p-1
InChIKeyZDLSSMXGJZMHMS-UHFFFAOYSA-M
XLogP3.14
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene?
The IUPAC name of 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene (CID 90401919) is 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene is CNC1Cc2cc(F)c(CC3(NS(=O)[O-])CCC3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene?
The InChIKey is ZDLSSMXGJZMHMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27FN2O2S/c1-24-21-13-16-12-20(23)17(14-22(8-5-9-22)25-28(26)27)11-18(16)19(21)10-15-6-3-2-4-7-15/h2-4,6-7,11-12,19,21,24-25H,5,8-10,13-14H2,1H3,(H,26,27)/p-1.
What are the key properties of 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene?
1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene has a molecular weight of 401.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoro-2-(methylamino)-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 90401919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).