4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H21Cl2N3O3S2 — CID 4147162

About 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4147162) has the molecular formula C21H21Cl2N3O3S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4147162
• Molecular Formula: C21H21Cl2N3O3S2
• Molecular Weight: 498.46 g/mol
• Exact Mass: 497.04
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C21H21Cl2N3O3S2/c1-25-18-16(22)10-11-17(23)19(18)30-21(25)24-20(27)14-6-8-15(9-7-14)31(28,29)26-12-4-2-3-5-13-26/h6-11H,2-5,12-13H2,1H3/b24-21-
• InChIKey: UVYNLDQOQJZSJL-FLFQWRMESA-N
• XLogP: 4.85
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4147162) is 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is UVYNLDQOQJZSJL-FLFQWRMESA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S2/c1-25-18-16(22)10-11-17(23)19(18)30-21(25)24-20(27)14-6-8-15(9-7-14)31(28,29)26-12-4-2-3-5-13-26/h6-11H,2-5,12-13H2,1H3/b24-21-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 498.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4147162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).