phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate

C22H30N2O5S — CID 91642031

IUPACphenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCCN(C(=O)Oc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H30N2O5S/c1-21(2)17-9-10-22(21,19(25)15-17)16-30(27,28)24-12-6-11-23(13-14-24)20(26)29-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
InChIKeyRLYYRRHYXJKDSG-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.92
Rot. Bonds4

About phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate

phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate (PubChem CID 91642031) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
PubChem CID91642031
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Namephenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCCN(C(=O)Oc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H30N2O5S/c1-21(2)17-9-10-22(21,19(25)15-17)16-30(27,28)24-12-6-11-23(13-14-24)20(26)29-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
InChIKeyRLYYRRHYXJKDSG-UHFFFAOYSA-N
XLogP2.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate (CID 91642031) is phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate is CC1(C)C2CCC1(CS(=O)(=O)N1CCCN(C(=O)Oc3ccccc3)CC1)C(=O)C2.
What is the InChIKey of phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is RLYYRRHYXJKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-21(2)17-9-10-22(21,19(25)15-17)16-30(27,28)24-12-6-11-23(13-14-24)20(26)29-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3.
What are the key properties of phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91642031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).