4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide

C15H16N2O3S — CID 71811954

IUPAC4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide
SMILESCc1[nH]c(-c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H16N2O3S/c1-9-14-12(3-2-4-13(14)18)15(17-9)10-5-7-11(8-6-10)21(16,19)20/h5-8,17H,2-4H2,1H3,(H2,16,19,20)
InChIKeyBGLDFYUDXWBVGT-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide

4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide (PubChem CID 71811954) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide
PubChem CID71811954
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide
SMILESCc1[nH]c(-c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H16N2O3S/c1-9-14-12(3-2-4-13(14)18)15(17-9)10-5-7-11(8-6-10)21(16,19)20/h5-8,17H,2-4H2,1H3,(H2,16,19,20)
InChIKeyBGLDFYUDXWBVGT-UHFFFAOYSA-N
XLogP2.16
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide (CID 71811954) is 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide is Cc1[nH]c(-c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)CCC2.
What is the InChIKey of 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide?
The InChIKey is BGLDFYUDXWBVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-14-12(3-2-4-13(14)18)15(17-9)10-5-7-11(8-6-10)21(16,19)20/h5-8,17H,2-4H2,1H3,(H2,16,19,20).
What are the key properties of 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide?
4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide has a molecular weight of 304.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)benzenesulfonamide is sourced from PubChem (CID 71811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).