3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

C23H22N4O4S — CID 5309534

IUPAC3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1c1cccnc1
InChIInChI=1S/C23H22N4O4S/c28-23-21-6-2-1-5-20(21)22(27(23)18-4-3-11-24-16-18)25-17-7-9-19(10-8-17)32(29,30)26-12-14-31-15-13-26/h1-11,16,22,25H,12-15H2
InChIKeyBLUNFLINWCKRIQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.87
Rot. Bonds5

About 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 5309534) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
PubChem CID5309534
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1c1cccnc1
InChIInChI=1S/C23H22N4O4S/c28-23-21-6-2-1-5-20(21)22(27(23)18-4-3-11-24-16-18)25-17-7-9-19(10-8-17)32(29,30)26-12-14-31-15-13-26/h1-11,16,22,25H,12-15H2
InChIKeyBLUNFLINWCKRIQ-UHFFFAOYSA-N
XLogP2.87
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (CID 5309534) is 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1c1cccnc1.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is BLUNFLINWCKRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-23-21-6-2-1-5-20(21)22(27(23)18-4-3-11-24-16-18)25-17-7-9-19(10-8-17)32(29,30)26-12-14-31-15-13-26/h1-11,16,22,25H,12-15H2.
What are the key properties of 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 450.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 5309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).