[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate

C28H35NO4S — CID 10073955

IUPAC[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C2(C)C
InChIInChI=1S/C28H35NO4S/c1-4-11-26(30)33-25-18-24-16-17-28(25,27(24,2)3)21-34(31,32)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h4-15,24-25H,16-21H2,1-3H3/b11-4+/t24-,25-,28-/m1/s1
InChIKeyDGSJJEANONLWDA-ZYMKVLNNSA-N
MW481.66 g/mol
LogP5.33
Rot. Bonds9

About [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate

[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate (PubChem CID 10073955) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
PubChem CID10073955
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C2(C)C
InChIInChI=1S/C28H35NO4S/c1-4-11-26(30)33-25-18-24-16-17-28(25,27(24,2)3)21-34(31,32)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h4-15,24-25H,16-21H2,1-3H3/b11-4+/t24-,25-,28-/m1/s1
InChIKeyDGSJJEANONLWDA-ZYMKVLNNSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate
CID 10077041
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enoate
CID 10005442
N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10070358
[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 10793041
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 14803994
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate
CID 101211219
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 102017238
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
CID 102305019
[(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] (Z)-3-(benzylamino)but-2-enoate
CID 102472939
[(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-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The IUPAC name of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate (CID 10073955) is [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The canonical SMILES for [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The InChIKey is DGSJJEANONLWDA-ZYMKVLNNSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-4-11-26(30)33-25-18-24-16-17-28(25,27(24,2)3)21-34(31,32)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h4-15,24-25H,16-21H2,1-3H3/b11-4+/t24-,25-,28-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate has a molecular weight of 481.66 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate is sourced from PubChem (CID 10073955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).