(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide

C20H23NO3S — CID 164887884

IUPAC(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide
SMILESC#C[C@@]1(CCC)/C(=N/S(=O)(=O)c2ccc(C)cc2)C[C@@H]2O[C@H]1C=C2C
InChIInChI=1S/C20H23NO3S/c1-5-11-20(6-2)18(13-17-15(4)12-19(20)24-17)21-25(22,23)16-9-7-14(3)8-10-16/h2,7-10,12,17,19H,5,11,13H2,1,3-4H3/b21-18+/t17-,19-,20+/m0/s1
InChIKeyDRJBPKBWOLRSEU-NKXRDCPQSA-N
MW357.48 g/mol
LogP3.66
Rot. Bonds4

About (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide (PubChem CID 164887884) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide
PubChem CID164887884
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide
SMILESC#C[C@@]1(CCC)/C(=N/S(=O)(=O)c2ccc(C)cc2)C[C@@H]2O[C@H]1C=C2C
InChIInChI=1S/C20H23NO3S/c1-5-11-20(6-2)18(13-17-15(4)12-19(20)24-17)21-25(22,23)16-9-7-14(3)8-10-16/h2,7-10,12,17,19H,5,11,13H2,1,3-4H3/b21-18+/t17-,19-,20+/m0/s1
InChIKeyDRJBPKBWOLRSEU-NKXRDCPQSA-N
XLogP3.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
CID 177450788
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 135018497
(NZ)-N-(2-amino-1,3-thiazol-4-ylidene)-4-methylbenzenesulfonamide
CID 24973844
N-(1-ethylpyrrolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 3079975
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
(NZ)-N-[(7aR)-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]-4-methylbenzenesulfonamide
CID 139038854
(NE)-N-[(2,2-dichlorocyclopropyl)methyl-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 46500093
(NE)-4-methyl-N-(oxan-2-ylidene)benzenesulfonamide
CID 6144298
(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide
CID 135064007
[(2R,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-2,5-dihydrofuran-2-yl]methanol
CID 10869755
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide (CID 164887884) is (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide is C#C[C@@]1(CCC)/C(=N/S(=O)(=O)c2ccc(C)cc2)C[C@@H]2O[C@H]1C=C2C.
What is the InChIKey of (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is DRJBPKBWOLRSEU-NKXRDCPQSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-5-11-20(6-2)18(13-17-15(4)12-19(20)24-17)21-25(22,23)16-9-7-14(3)8-10-16/h2,7-10,12,17,19H,5,11,13H2,1,3-4H3/b21-18+/t17-,19-,20+/m0/s1.
What are the key properties of (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 357.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164887884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).