N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C28H25N3O6S2 — CID 44949141

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 44949141) has the molecular formula C28H25N3O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 44949141
• Molecular Formula: C28H25N3O6S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.12
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)sc2c1
• InChI: InChI=1S/C28H25N3O6S2/c1-3-36-22-12-15-25-26(17-22)38-28(29-25)31(18-23-5-4-16-37-23)27(32)19-6-8-20(9-7-19)30-39(33,34)24-13-10-21(35-2)11-14-24/h4-17,30H,3,18H2,1-2H3
• InChIKey: YYPWXUKREZJDIL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 44949141) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is YYPWXUKREZJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S2/c1-3-36-22-12-15-25-26(17-22)38-28(29-25)31(18-23-5-4-16-37-23)27(32)19-6-8-20(9-7-19)30-39(33,34)24-13-10-21(35-2)11-14-24/h4-17,30H,3,18H2,1-2H3.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 563.66 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 44949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).