bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide

C22H21NO4S — CID 21224275

IUPACbicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide
SMILESC1=CC2=CC=C1C2.O=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C15H15NO4S.C7H6/c17-15(16-18)10-11-21(19,20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-4-3-6(1)5-7/h1-9,18H,10-11H2,(H,16,17);1-4H,5H2
InChIKeyMQUHUOORZUKGPE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.84
Rot. Bonds5

About bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide

bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide (PubChem CID 21224275) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide
PubChem CID21224275
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide
SMILESC1=CC2=CC=C1C2.O=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C15H15NO4S.C7H6/c17-15(16-18)10-11-21(19,20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-4-3-6(1)5-7/h1-9,18H,10-11H2,(H,16,17);1-4H,5H2
InChIKeyMQUHUOORZUKGPE-UHFFFAOYSA-N
XLogP3.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide (CID 21224275) is bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide is C1=CC2=CC=C1C2.O=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide?
The InChIKey is MQUHUOORZUKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S.C7H6/c17-15(16-18)10-11-21(19,20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-4-3-6(1)5-7/h1-9,18H,10-11H2,(H,16,17);1-4H,5H2.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide?
bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide has a molecular weight of 395.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene;N-hydroxy-3-(4-phenylphenyl)sulfonylpropanamide is sourced from PubChem (CID 21224275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).