4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide

C26H27ClN2O4S — CID 144874769

About 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide (PubChem CID 144874769) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
• PubChem CID: 144874769
• Molecular Formula: C26H27ClN2O4S
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.14
• IUPAC Name: 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
• SMILES: COc1cccc(CN2Cc3c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc(Cl)c3C2=O)c1
• InChI: InChI=1S/C26H27ClN2O4S/c1-26(2,3)18-8-10-20(11-9-18)34(31,32)28-23-13-12-22(27)24-21(23)16-29(25(24)30)15-17-6-5-7-19(14-17)33-4/h5-14,28H,15-16H2,1-4H3
• InChIKey: MCDCQAPMHFLQQE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide (CID 144874769) is 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide is COc1cccc(CN2Cc3c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc(Cl)c3C2=O)c1.

What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?

The InChIKey is MCDCQAPMHFLQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-26(2,3)18-8-10-20(11-9-18)34(31,32)28-23-13-12-22(27)24-21(23)16-29(25(24)30)15-17-6-5-7-19(14-17)33-4/h5-14,28H,15-16H2,1-4H3.

What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?

4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide has a molecular weight of 499.03 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 144874769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).