N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide

C30H28N4O3S2 — CID 43966013

About N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966013) has the molecular formula C30H28N4O3S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966013
• Molecular Formula: C30H28N4O3S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.16
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C30H28N4O3S2/c1-3-22-12-17-27-28(19-22)38-30(32-27)33(21-23-9-8-18-31-20-23)29(35)24-13-15-26(16-14-24)39(36,37)34(4-2)25-10-6-5-7-11-25/h5-20H,3-4,21H2,1-2H3
• InChIKey: LTCYCBXUFCLMTM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (CID 43966013) is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is LTCYCBXUFCLMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S2/c1-3-22-12-17-27-28(19-22)38-30(32-27)33(21-23-9-8-18-31-20-23)29(35)24-13-15-26(16-14-24)39(36,37)34(4-2)25-10-6-5-7-11-25/h5-20H,3-4,21H2,1-2H3.

What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 556.71 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).