(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide

C16H23NO3S — CID 10733699

IUPAC(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide
SMILESCO[C@@H]1[C@H]([S@](=O)/N=C/c2ccco2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H23NO3S/c1-15(2)12-7-8-16(15,3)14(19-4)13(12)21(18)17-10-11-6-5-9-20-11/h5-6,9-10,12-14H,7-8H2,1-4H3/b17-10+/t12-,13-,14-,16+,21+/m1/s1
InChIKeyUQEVLGPNYQVEMA-ZRRMSEPLSA-N
MW309.43 g/mol
LogP3.20
Rot. Bonds4

About (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide

(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide (PubChem CID 10733699) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide
PubChem CID10733699
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide
SMILESCO[C@@H]1[C@H]([S@](=O)/N=C/c2ccco2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H23NO3S/c1-15(2)12-7-8-16(15,3)14(19-4)13(12)21(18)17-10-11-6-5-9-20-11/h5-6,9-10,12-14H,7-8H2,1-4H3/b17-10+/t12-,13-,14-,16+,21+/m1/s1
InChIKeyUQEVLGPNYQVEMA-ZRRMSEPLSA-N
XLogP3.20
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.20
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

(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide
CID 10759967
(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane
CID 10852078
(NE)-N-(furan-2-ylmethylidene)propane-2-sulfinamide
CID 177399008
ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
CID 101270366
(NE)-N-(furan-2-ylmethylidene)benzenesulfinamide
CID 177456242
[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662503
1-(furan-2-yl)-N-oxidomethanimine
CID 135527449
(1R,2R,3R,4R)-3-[furan-2-yl(hydroxy)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100951242
furan-2-carbaldehyde;methoxymethane
CID 175302588
tert-butyl (NZ)-N-(furan-2-ylmethylidene)carbamate
CID 45091867
(E)-1-(furan-2-yl)-N-trimethylsilylmethanimine
CID 10630921
(E)-N-bis(2,6-dimethylphenyl)phosphoryl-1-(furan-2-yl)methanimine
CID 44521537

Frequently Asked Questions

What is the IUPAC name of (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide?
The IUPAC name of (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide (CID 10733699) is (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide.
What is the SMILES notation for (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide?
The canonical SMILES for (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide is CO[C@@H]1[C@H]([S@](=O)/N=C/c2ccco2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide?
The InChIKey is UQEVLGPNYQVEMA-ZRRMSEPLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-15(2)12-7-8-16(15,3)14(19-4)13(12)21(18)17-10-11-6-5-9-20-11/h5-6,9-10,12-14H,7-8H2,1-4H3/b17-10+/t12-,13-,14-,16+,21+/m1/s1.
What are the key properties of (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide?
(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide has a molecular weight of 309.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide is sourced from PubChem (CID 10733699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).