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

C31H29Cl2N3O4S2 — CID 23801920

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

2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23801920) has the molecular formula C31H29Cl2N3O4S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23801920
• Molecular Formula: C31H29Cl2N3O4S2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.10
• IUPAC Name: 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C5CCCCCC5)S(=O)(=O)c5cc(Cl)ccc5Cl)C4=O)cc3)sc2c1
• InChI: InChI=1S/C31H29Cl2N3O4S2/c1-19-8-15-25-27(16-19)41-30(34-25)20-9-12-22(13-10-20)35-29(37)18-26(31(35)38)36(23-6-4-2-3-5-7-23)42(39,40)28-17-21(32)11-14-24(28)33/h8-17,23,26H,2-7,18H2,1H3
• InChIKey: XRHXRRNHHVNGQN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	7.62
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 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23801920) is 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

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

The canonical SMILES for 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C5CCCCCC5)S(=O)(=O)c5cc(Cl)ccc5Cl)C4=O)cc3)sc2c1.

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

The InChIKey is XRHXRRNHHVNGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4S2/c1-19-8-15-25-27(16-19)41-30(34-25)20-9-12-22(13-10-20)35-29(37)18-26(31(35)38)36(23-6-4-2-3-5-7-23)42(39,40)28-17-21(32)11-14-24(28)33/h8-17,23,26H,2-7,18H2,1H3.

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

2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 642.63 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23801920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).