4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C28H28ClN3O4S2 — CID 4841202

About 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4841202) has the molecular formula C28H28ClN3O4S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4841202
• Molecular Formula: C28H28ClN3O4S2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.12
• IUPAC Name: 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOc1ccc2nc(-c3ccc(NC(=O)c4ccc(Cl)c(S(=O)(=O)N5CCCC(C)C5)c4)cc3)sc2c1
• InChI: InChI=1S/C28H28ClN3O4S2/c1-3-36-22-11-13-24-25(16-22)37-28(31-24)19-6-9-21(10-7-19)30-27(33)20-8-12-23(29)26(15-20)38(34,35)32-14-4-5-18(2)17-32/h6-13,15-16,18H,3-5,14,17H2,1-2H3,(H,30,33)
• InChIKey: IHAWEZNEAPRZRV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 4841202) is 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCOc1ccc2nc(-c3ccc(NC(=O)c4ccc(Cl)c(S(=O)(=O)N5CCCC(C)C5)c4)cc3)sc2c1.

What is the InChIKey of 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is IHAWEZNEAPRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S2/c1-3-36-22-11-13-24-25(16-22)37-28(31-24)19-6-9-21(10-7-19)30-27(33)20-8-12-23(29)26(15-20)38(34,35)32-14-4-5-18(2)17-32/h6-13,15-16,18H,3-5,14,17H2,1-2H3,(H,30,33).

What are the key properties of 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?

4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 570.14 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4841202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).