[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate

C27H33NO4S — CID 102472939

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C27H33NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,16,22,24,28H,14-15,17-19H2,1-3H3/b20-16-/t22-,24-,27-/m1/s1
InChIKeyNIOWLYKZRSDISI-LWNFRKQGSA-N
MW467.63 g/mol
LogP4.89
Rot. Bonds8

About [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate (PubChem CID 102472939) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate
PubChem CID102472939
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C27H33NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,16,22,24,28H,14-15,17-19H2,1-3H3/b20-16-/t22-,24-,27-/m1/s1
InChIKeyNIOWLYKZRSDISI-LWNFRKQGSA-N
XLogP4.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enoate
CID 10005442
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 10073955
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate
CID 25023308
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
CID 25023367
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
CID 46849006
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
CID 46849159
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate
CID 102299736
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoate
CID 102299737
methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate
CID 102299738
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate
CID 102472938
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
CID 102472940
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)pent-2-enoate
CID 102472941

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate (CID 102472939) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate is C/C(=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate?
The InChIKey is NIOWLYKZRSDISI-LWNFRKQGSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,16,22,24,28H,14-15,17-19H2,1-3H3/b20-16-/t22-,24-,27-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate has a molecular weight of 467.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate is sourced from PubChem (CID 102472939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).