(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C22H26N2O3S2 — CID 11122880

IUPAC(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cccc2c1oc1c(/C=N/[S@](=O)C(C)(C)C)cccc12
InChIInChI=1S/C22H26N2O3S2/c1-21(2,3)28(25)23-13-15-9-7-11-17-18-12-8-10-16(20(18)27-19(15)17)14-24-29(26)22(4,5)6/h7-14H,1-6H3/b23-13+,24-14+/t28-,29-/m1/s1
InChIKeyBSDPKXXBGBPLLG-LVOYUTDSSA-N
MW430.60 g/mol
LogP5.35
Rot. Bonds4

About (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 11122880) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID11122880
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cccc2c1oc1c(/C=N/[S@](=O)C(C)(C)C)cccc12
InChIInChI=1S/C22H26N2O3S2/c1-21(2,3)28(25)23-13-15-9-7-11-17-18-12-8-10-16(20(18)27-19(15)17)14-24-29(26)22(4,5)6/h7-14H,1-6H3/b23-13+,24-14+/t28-,29-/m1/s1
InChIKeyBSDPKXXBGBPLLG-LVOYUTDSSA-N
XLogP5.35
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337639
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(R)-N-[(3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167713018
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
(NE)-N-[(3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89405877
N-[(3-bromo-2-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337602
(S)-N-[(3-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530745
(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide
CID 163634014
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 11122880) is (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cccc2c1oc1c(/C=N/[S@](=O)C(C)(C)C)cccc12.
What is the InChIKey of (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BSDPKXXBGBPLLG-LVOYUTDSSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-21(2,3)28(25)23-13-15-9-7-11-17-18-12-8-10-16(20(18)27-19(15)17)14-24-29(26)22(4,5)6/h7-14H,1-6H3/b23-13+,24-14+/t28-,29-/m1/s1.
What are the key properties of (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 430.60 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11122880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).