4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C27H27ClN4O3S2 — CID 43988217

About 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988217) has the molecular formula C27H27ClN4O3S2 and a molecular weight of 555.13 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988217
• Molecular Formula: C27H27ClN4O3S2
• Molecular Weight: 555.13 g/mol
• Exact Mass: 554.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
• InChI: InChI=1S/C27H27ClN4O3S2/c1-19-9-14-23(28)25-24(19)30-27(36-25)32(18-21-8-4-5-15-29-21)26(33)20-10-12-22(13-11-20)37(34,35)31-16-6-2-3-7-17-31/h4-5,8-15H,2-3,6-7,16-18H2,1H3
• InChIKey: TUXMULTUWODKFW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.13
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988217) is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is TUXMULTUWODKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S2/c1-19-9-14-23(28)25-24(19)30-27(36-25)32(18-21-8-4-5-15-29-21)26(33)20-10-12-22(13-11-20)37(34,35)31-16-6-2-3-7-17-31/h4-5,8-15H,2-3,6-7,16-18H2,1H3.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 555.13 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).