N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C29H29N3O4S2 — CID 23801928

About N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23801928) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23801928
• Molecular Formula: C29H29N3O4S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.16
• IUPAC Name: N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H29N3O4S2/c1-18-6-13-22(14-7-18)38(35,36)32(29(3,4)5)24-17-26(33)31(28(24)34)21-11-9-20(10-12-21)27-30-23-15-8-19(2)16-25(23)37-27/h6-16,24H,17H2,1-5H3
• InChIKey: CADRDVHPHLDIOZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23801928) is N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is CADRDVHPHLDIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-18-6-13-22(14-7-18)38(35,36)32(29(3,4)5)24-17-26(33)31(28(24)34)21-11-9-20(10-12-21)27-30-23-15-8-19(2)16-25(23)37-27/h6-16,24H,17H2,1-5H3.

What are the key properties of N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 547.70 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23801928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).