[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate

C21H17NO5S — CID 23375635

IUPAC[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H17NO5S/c23-20-18-13-10-11-14(12-13)19(18)21(24)22(20)16-8-4-5-9-17(16)27-28(25,26)15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19+/m1/s1
InChIKeyZZTMQFYXUCRZOR-OHHBCXFOSA-N
MW395.44 g/mol
LogP2.77
Rot. Bonds4

About [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate

[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate (PubChem CID 23375635) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
PubChem CID23375635
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H17NO5S/c23-20-18-13-10-11-14(12-13)19(18)21(24)22(20)16-8-4-5-9-17(16)27-28(25,26)15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19+/m1/s1
InChIKeyZZTMQFYXUCRZOR-OHHBCXFOSA-N
XLogP2.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 7298097
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2852684
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99652175
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
CID 6567466
4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2888168
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1R,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151308
4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163182769
(1R,2S,6S,7S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554881

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate (CID 23375635) is [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate?
The InChIKey is ZZTMQFYXUCRZOR-OHHBCXFOSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-20-18-13-10-11-14(12-13)19(18)21(24)22(20)16-8-4-5-9-17(16)27-28(25,26)15-6-2-1-3-7-15/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19+/m1/s1.
What are the key properties of [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate?
[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate has a molecular weight of 395.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 23375635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).