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

C25H41NO4S — CID 10950453

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C25H41NO4S/c1-4-23(27)30-22-17-19-15-16-25(22,24(19,2)3)18-31(28,29)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h4,19-22H,1,5-18H2,2-3H3/t19-,22-,25-/m1/s1
InChIKeyRLCIVQZPBIFRIK-OPJGWUQDSA-N
MW451.67 g/mol
LogP5.21
Rot. Bonds7

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 10950453) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID10950453
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C25H41NO4S/c1-4-23(27)30-22-17-19-15-16-25(22,24(19,2)3)18-31(28,29)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h4,19-22H,1,5-18H2,2-3H3/t19-,22-,25-/m1/s1
InChIKeyRLCIVQZPBIFRIK-OPJGWUQDSA-N
XLogP5.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 10950453) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is RLCIVQZPBIFRIK-OPJGWUQDSA-N. The full InChI is InChI=1S/C25H41NO4S/c1-4-23(27)30-22-17-19-15-16-25(22,24(19,2)3)18-31(28,29)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h4,19-22H,1,5-18H2,2-3H3/t19-,22-,25-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 451.67 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 10950453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).