[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate

C23H22N2O6S — CID 6567466

IUPAC[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-13(26)24-16-8-10-17(11-9-16)32(29,30)31-19-5-3-2-4-18(19)25-22(27)20-14-6-7-15(12-14)21(20)23(25)28/h2-5,8-11,14-15,20-21H,6-7,12H2,1H3,(H,24,26)/t14-,15-,20-,21-/m0/s1
InChIKeyPSQRZRQDLYOJMP-PBFVBANWSA-N
MW454.50 g/mol
LogP2.95
Rot. Bonds5

About [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate

[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 6567466) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID6567466
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-13(26)24-16-8-10-17(11-9-16)32(29,30)31-19-5-3-2-4-18(19)25-22(27)20-14-6-7-15(12-14)21(20)23(25)28/h2-5,8-11,14-15,20-21H,6-7,12H2,1H3,(H,24,26)/t14-,15-,20-,21-/m0/s1
InChIKeyPSQRZRQDLYOJMP-PBFVBANWSA-N
XLogP2.95
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
CID 19181222
[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 23375635
[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 7298097
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(1R,2R,6S,7S)-4-[2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900462
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 98193973
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
CID 21176028
2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]carbamoyl]benzoic acid
CID 11900775
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
CID 18153941
ethyl 4-acetamidobenzenesulfonate
CID 91726392
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate (CID 6567466) is [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is PSQRZRQDLYOJMP-PBFVBANWSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-13(26)24-16-8-10-17(11-9-16)32(29,30)31-19-5-3-2-4-18(19)25-22(27)20-14-6-7-15(12-14)21(20)23(25)28/h2-5,8-11,14-15,20-21H,6-7,12H2,1H3,(H,24,26)/t14-,15-,20-,21-/m0/s1.
What are the key properties of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 454.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 6567466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).