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

C26H31NO5S — CID 102305019

IUPAC[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](OC(=O)C=O)C2
InChIInChI=1S/C26H31NO5S/c1-25(2)22-13-14-26(25,23(15-22)32-24(29)18-28)19-33(30,31)27(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,18,22-23H,13-17,19H2,1-2H3/t22-,23-,26-/m1/s1
InChIKeyDMQXNQZMVLHGCU-JQYIIUTOSA-N
MW469.60 g/mol
LogP3.96
Rot. Bonds9

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

[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate (PubChem CID 102305019) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
PubChem CID102305019
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](OC(=O)C=O)C2
InChIInChI=1S/C26H31NO5S/c1-25(2)22-13-14-26(25,23(15-22)32-24(29)18-28)19-33(30,31)27(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,18,22-23H,13-17,19H2,1-2H3/t22-,23-,26-/m1/s1
InChIKeyDMQXNQZMVLHGCU-JQYIIUTOSA-N
XLogP3.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
2-[Benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid
CID 154180673
[(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
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 10073955
[(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] 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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate?
The IUPAC name of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate (CID 102305019) is [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](OC(=O)C=O)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate?
The InChIKey is DMQXNQZMVLHGCU-JQYIIUTOSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-25(2)22-13-14-26(25,23(15-22)32-24(29)18-28)19-33(30,31)27(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,18,22-23H,13-17,19H2,1-2H3/t22-,23-,26-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate?
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate has a molecular weight of 469.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-oxoacetate is sourced from PubChem (CID 102305019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).