2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C25H24ClN3O4S2 — CID 100550634

About 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100550634) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100550634
• Molecular Formula: C25H24ClN3O4S2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.09
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H24ClN3O4S2/c1-16(2)29-22-13-12-18(14-23(22)34-25(29)31)27-24(30)15-28(21-11-7-10-20(26)17(21)3)35(32,33)19-8-5-4-6-9-19/h4-14,16H,15H2,1-3H3,(H,27,30)
• InChIKey: LDQZUMJDLOSQPE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100550634) is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(=O)(=O)c1ccccc1.

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

The InChIKey is LDQZUMJDLOSQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c1-16(2)29-22-13-12-18(14-23(22)34-25(29)31)27-24(30)15-28(21-11-7-10-20(26)17(21)3)35(32,33)19-8-5-4-6-9-19/h4-14,16H,15H2,1-3H3,(H,27,30).

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

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 530.07 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100550634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).