4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

C25H25N3O6S2 — CID 100540625

About 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100540625) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100540625
• Molecular Formula: C25H25N3O6S2
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)ccc21
• InChI: InChI=1S/C25H25N3O6S2/c1-5-28-20-12-8-17(14-23(20)35-25(28)30)26-24(29)16-6-9-18(10-7-16)27(2)36(31,32)19-11-13-21(33-3)22(15-19)34-4/h6-15H,5H2,1-4H3,(H,26,29)
• InChIKey: YFSYKLYHOVDNIX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (CID 100540625) is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)ccc21.

What is the InChIKey of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is YFSYKLYHOVDNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-5-28-20-12-8-17(14-23(20)35-25(28)30)26-24(29)16-6-9-18(10-7-16)27(2)36(31,32)19-11-13-21(33-3)22(15-19)34-4/h6-15H,5H2,1-4H3,(H,26,29).

What are the key properties of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 527.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).