(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C26H27NO5S — CID 18327206

IUPAC(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)C(c3ccccc3)=C(c3ccccc3)C1=O)CC2
InChIInChI=1S/C26H27NO5S/c1-25(2)20-13-15-26(25,16-14-20)17-33(30,31)32-27-23(28)21(18-9-5-3-6-10-18)22(24(27)29)19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3
InChIKeyBRQZQYBCVQDVLE-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.44
Rot. Bonds6

About (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 18327206) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID18327206
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)C(c3ccccc3)=C(c3ccccc3)C1=O)CC2
InChIInChI=1S/C26H27NO5S/c1-25(2)20-13-15-26(25,16-14-20)17-33(30,31)32-27-23(28)21(18-9-5-3-6-10-18)22(24(27)29)19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3
InChIKeyBRQZQYBCVQDVLE-UHFFFAOYSA-N
XLogP4.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 18327206) is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)C(c3ccccc3)=C(c3ccccc3)C1=O)CC2.
What is the InChIKey of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is BRQZQYBCVQDVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-25(2)20-13-15-26(25,16-14-20)17-33(30,31)32-27-23(28)21(18-9-5-3-6-10-18)22(24(27)29)19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3.
What are the key properties of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 465.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 18327206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).