4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

C18H25NO3S — CID 101167589

IUPAC4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESC=Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-12-6-8-13(9-7-12)23(21,22)19-15-14-10-11-18(4,16(15)20)17(14,2)3/h5-9,14-16,19-20H,1,10-11H2,2-4H3/t14-,15-,16-,18+/m1/s1
InChIKeyJDXZHTSZYQPOFG-KONPQCLYSA-N
MW335.47 g/mol
LogP2.79
Rot. Bonds4

About 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (PubChem CID 101167589) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
PubChem CID101167589
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESC=Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-12-6-8-13(9-7-12)23(21,22)19-15-14-10-11-18(4,16(15)20)17(14,2)3/h5-9,14-16,19-20H,1,10-11H2,2-4H3/t14-,15-,16-,18+/m1/s1
InChIKeyJDXZHTSZYQPOFG-KONPQCLYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The IUPAC name of 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (CID 101167589) is 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.
What is the SMILES notation for 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The canonical SMILES for 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is C=Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1.
What is the InChIKey of 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The InChIKey is JDXZHTSZYQPOFG-KONPQCLYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-12-6-8-13(9-7-12)23(21,22)19-15-14-10-11-18(4,16(15)20)17(14,2)3/h5-9,14-16,19-20H,1,10-11H2,2-4H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is sourced from PubChem (CID 101167589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).