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

C24H40ClNO4S — CID 51006496

IUPAC[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCl)C2
InChIInChI=1S/C24H40ClNO4S/c1-23(2)18-13-14-24(23,21(15-18)30-22(27)16-25)17-31(28,29)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h18-21H,3-17H2,1-2H3/t18-,21+,24-/m0/s1
InChIKeySJOHDHIPPUYCTN-VNZMSGEBSA-N
MW474.11 g/mol
LogP5.26
Rot. Bonds7

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

[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (PubChem CID 51006496) has the molecular formula C24H40ClNO4S and a molecular weight of 474.11 g/mol. Its IUPAC name is [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
PubChem CID51006496
Molecular FormulaC24H40ClNO4S
Molecular Weight474.11 g/mol
Exact Mass473.24
IUPAC Name[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCl)C2
InChIInChI=1S/C24H40ClNO4S/c1-23(2)18-13-14-24(23,21(15-18)30-22(27)16-25)17-31(28,29)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h18-21H,3-17H2,1-2H3/t18-,21+,24-/m0/s1
InChIKeySJOHDHIPPUYCTN-VNZMSGEBSA-N
XLogP5.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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] 2,3-dibromopropanoate
CID 11093293
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-4-methylpent-2-enoate
CID 10413391
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
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] (2R)-2-cyano-2-propan-2-ylpent-4-enoate
CID 10347435
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
[(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
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylate
CID 11520058
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The IUPAC name of [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (CID 51006496) is [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.
What is the SMILES notation for [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The canonical SMILES for [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCl)C2.
What is the InChIKey of [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The InChIKey is SJOHDHIPPUYCTN-VNZMSGEBSA-N. The full InChI is InChI=1S/C24H40ClNO4S/c1-23(2)18-13-14-24(23,21(15-18)30-22(27)16-25)17-31(28,29)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h18-21H,3-17H2,1-2H3/t18-,21+,24-/m0/s1.
What are the key properties of [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate has a molecular weight of 474.11 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is sourced from PubChem (CID 51006496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).