2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C22H21NO5S — CID 102589658

IUPAC2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C22H21NO5S/c1-14-2-10-19(11-3-14)29(27,28)13-20(24)22-17-5-4-16(12-17)21(22)15-6-8-18(9-7-15)23(25)26/h2-11,16-17,21-22H,12-13H2,1H3/t16-,17+,21+,22-/m1/s1
InChIKeyDAIXOWZNIVBAKM-XKPGHWPRSA-N
MW411.48 g/mol
LogP3.85
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 102589658) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID102589658
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C22H21NO5S/c1-14-2-10-19(11-3-14)29(27,28)13-20(24)22-17-5-4-16(12-17)21(22)15-6-8-18(9-7-15)23(25)26/h2-11,16-17,21-22H,12-13H2,1H3/t16-,17+,21+,22-/m1/s1
InChIKeyDAIXOWZNIVBAKM-XKPGHWPRSA-N
XLogP3.85
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate
CID 56955529
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756124
2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone
CID 101467483
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)acetamide
CID 7543832
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 102589658) is 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is Cc1ccc(S(=O)(=O)CC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is DAIXOWZNIVBAKM-XKPGHWPRSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-14-2-10-19(11-3-14)29(27,28)13-20(24)22-17-5-4-16(12-17)21(22)15-6-8-18(9-7-15)23(25)26/h2-11,16-17,21-22H,12-13H2,1H3/t16-,17+,21+,22-/m1/s1.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 102589658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).