4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C22H23NO3S — CID 2945100

IUPAC4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C22H23NO3S/c1-20(2)21(3)13-14-22(20,26-19(21)25)18(24)23-16-11-7-8-12-17(16)27-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyHLUUFFCBFRTJKO-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.90
Rot. Bonds4

About 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2945100) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2945100
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C22H23NO3S/c1-20(2)21(3)13-14-22(20,26-19(21)25)18(24)23-16-11-7-8-12-17(16)27-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyHLUUFFCBFRTJKO-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104
N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 19938074
(1R,4S)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 27307651
(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98153010
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2945100) is 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is HLUUFFCBFRTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-20(2)21(3)13-14-22(20,26-19(21)25)18(24)23-16-11-7-8-12-17(16)27-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2945100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).