[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate

C32H49NO5S — CID 10460435

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C32H49NO5S/c1-30(2)31(3)20-21-32(30,27(22-31)38-29(34)28(37-4)24-14-8-5-9-15-24)23-39(35,36)33(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5,8-9,14-15,25-28H,6-7,10-13,16-23H2,1-4H3/t27-,28-,31-,32-/m1/s1
InChIKeySXDHNGSGSGOQDS-QWWQXMGCSA-N
MW559.81 g/mol
LogP6.80
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate (PubChem CID 10460435) has the molecular formula C32H49NO5S and a molecular weight of 559.81 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate
PubChem CID10460435
Molecular FormulaC32H49NO5S
Molecular Weight559.81 g/mol
Exact Mass559.33
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C32H49NO5S/c1-30(2)31(3)20-21-32(30,27(22-31)38-29(34)28(37-4)24-14-8-5-9-15-24)23-39(35,36)33(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5,8-9,14-15,25-28H,6-7,10-13,16-23H2,1-4H3/t27-,28-,31-,32-/m1/s1
InChIKeySXDHNGSGSGOQDS-QWWQXMGCSA-N
XLogP6.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.81
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10438573
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
N-(2-aminoethyl)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 63753347
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
CID 177492510
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2,3-dibromopropanoate
CID 11093293
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-4-methylpent-2-enoate
CID 10413391
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-methoxy-2-phenylacetamide
CID 115308431
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate (CID 10460435) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is SXDHNGSGSGOQDS-QWWQXMGCSA-N. The full InChI is InChI=1S/C32H49NO5S/c1-30(2)31(3)20-21-32(30,27(22-31)38-29(34)28(37-4)24-14-8-5-9-15-24)23-39(35,36)33(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5,8-9,14-15,25-28H,6-7,10-13,16-23H2,1-4H3/t27-,28-,31-,32-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 559.81 g/mol, XLogP of 6.80, 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-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 10460435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).