2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C24H22ClN3O5S2 — CID 100538324

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100538324) has the molecular formula C24H22ClN3O5S2 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100538324
• Molecular Formula: C24H22ClN3O5S2
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(=O)(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C24H22ClN3O5S2/c1-3-27-20-11-9-16(13-22(20)34-24(27)30)26-23(29)15-28(17-10-12-21(33-2)19(25)14-17)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,26,29)
• InChIKey: PNUZEUUTORKTMX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100538324) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(=O)(=O)c3ccccc3)ccc21.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is PNUZEUUTORKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S2/c1-3-27-20-11-9-16(13-22(20)34-24(27)30)26-23(29)15-28(17-10-12-21(33-2)19(25)14-17)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,26,29).

What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 532.04 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).