[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate

C22H22N2O6S — CID 2925476

IUPAC[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-14(25)23-15-6-12-18(13-7-15)31(28,29)30-17-10-8-16(9-11-17)24-21(26)19-4-2-3-5-20(19)22(24)27/h6-13,19-20H,2-5H2,1H3,(H,23,25)
InChIKeyAVCQPHOVTUYGFG-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.09
Rot. Bonds5

About [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate

[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate (PubChem CID 2925476) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate
PubChem CID2925476
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-14(25)23-15-6-12-18(13-7-15)31(28,29)30-17-10-8-16(9-11-17)24-21(26)19-4-2-3-5-20(19)22(24)27/h6-13,19-20H,2-5H2,1H3,(H,23,25)
InChIKeyAVCQPHOVTUYGFG-UHFFFAOYSA-N
XLogP3.09
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.09
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

4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 4-methylbenzenesulfonate
CID 3650920
2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 4-(acetylamino)benzenesulfonate
CID 2925441
4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate
CID 2936736
3-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl benzenesulfonate
CID 3132077
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl 4-(acetylamino)benzenesulfonate
CID 11837731
[4-(Cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045883
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
[4-(Cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
CID 155566859
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-(acetylamino)benzenesulfonate
CID 2925595
[4-(Cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045882
[4-(Cycloheptanecarbonylamino)phenyl] benzenesulfonate
CID 155512949
[4-(Cyclohexanecarbonylamino)phenyl] benzenesulfonate
CID 155530954

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate (CID 2925476) is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1.
What is the InChIKey of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is AVCQPHOVTUYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-14(25)23-15-6-12-18(13-7-15)31(28,29)30-17-10-8-16(9-11-17)24-21(26)19-4-2-3-5-20(19)22(24)27/h6-13,19-20H,2-5H2,1H3,(H,23,25).
What are the key properties of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate?
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 442.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2925476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).