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

C29H29N3O5S2 — CID 23859077

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

N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23859077) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-tert-butyl-4-methoxy-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-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23859077
• Molecular Formula: C29H29N3O5S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H29N3O5S2/c1-18-6-15-23-25(16-18)38-27(30-23)19-7-9-20(10-8-19)31-26(33)17-24(28(31)34)32(29(2,3)4)39(35,36)22-13-11-21(37-5)12-14-22/h6-16,24H,17H2,1-5H3
• InChIKey: OHEWMFKFHKMHLJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methoxy-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-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23859077) is N-tert-butyl-4-methoxy-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-methoxy-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-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is COc1ccc(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-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is OHEWMFKFHKMHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-18-6-15-23-25(16-18)38-27(30-23)19-7-9-20(10-8-19)31-26(33)17-24(28(31)34)32(29(2,3)4)39(35,36)22-13-11-21(37-5)12-14-22/h6-16,24H,17H2,1-5H3.

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

N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 563.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23859077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).