2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide

C22H19N3O5S — CID 126456974

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1cccc2ncccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O5S/c1-31(29,30)13-11-19(25-21(27)14-6-2-3-7-15(14)22(25)28)20(26)24-18-10-4-9-17-16(18)8-5-12-23-17/h2-10,12,19H,11,13H2,1H3,(H,24,26)
InChIKeyAKWWWEQJIGCLPB-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.27
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide (PubChem CID 126456974) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide
PubChem CID126456974
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1cccc2ncccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O5S/c1-31(29,30)13-11-19(25-21(27)14-6-2-3-7-15(14)22(25)28)20(26)24-18-10-4-9-17-16(18)8-5-12-23-17/h2-10,12,19H,11,13H2,1H3,(H,24,26)
InChIKeyAKWWWEQJIGCLPB-UHFFFAOYSA-N
XLogP2.27
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide (CID 126456974) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide is CS(=O)(=O)CCC(C(=O)Nc1cccc2ncccc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide?
The InChIKey is AKWWWEQJIGCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-31(29,30)13-11-19(25-21(27)14-6-2-3-7-15(14)22(25)28)20(26)24-18-10-4-9-17-16(18)8-5-12-23-17/h2-10,12,19H,11,13H2,1H3,(H,24,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide has a molecular weight of 437.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide is sourced from PubChem (CID 126456974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).