4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C24H29N3O5S3 — CID 43985100

About 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43985100) has the molecular formula C24H29N3O5S3 and a molecular weight of 535.71 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43985100
• Molecular Formula: C24H29N3O5S3
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.13
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C24H29N3O5S3/c1-3-14-27-21-13-12-20(34(2,29)30)17-22(21)33-24(27)25-23(28)18-8-10-19(11-9-18)35(31,32)26-15-6-4-5-7-16-26/h8-13,17H,3-7,14-16H2,1-2H3/b25-24-
• InChIKey: CHDHCOPFRYIBIZ-IZHYLOQSSA-N
• XLogP: 3.82
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43985100) is 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is CHDHCOPFRYIBIZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O5S3/c1-3-14-27-21-13-12-20(34(2,29)30)17-22(21)33-24(27)25-23(28)18-8-10-19(11-9-18)35(31,32)26-15-6-4-5-7-16-26/h8-13,17H,3-7,14-16H2,1-2H3/b25-24-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 535.71 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43985100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).