4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C29H40N4O5S2 — CID 43998972

About 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998972) has the molecular formula C29H40N4O5S2 and a molecular weight of 588.80 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998972
• Molecular Formula: C29H40N4O5S2
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.24
• IUPAC Name: 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C29H40N4O5S2/c1-4-14-32(15-5-2)40(35,36)25-11-8-23(9-12-25)28(34)33(17-7-16-31-18-20-37-21-19-31)29-30-26-13-10-24(38-6-3)22-27(26)39-29/h8-13,22H,4-7,14-21H2,1-3H3
• InChIKey: MGPOBFXHULLJOS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998972) is 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(OCC)cc3s2)cc1.

What is the InChIKey of 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is MGPOBFXHULLJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5S2/c1-4-14-32(15-5-2)40(35,36)25-11-8-23(9-12-25)28(34)33(17-7-16-31-18-20-37-21-19-31)29-30-26-13-10-24(38-6-3)22-27(26)39-29/h8-13,22H,4-7,14-21H2,1-3H3.

What are the key properties of 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 588.80 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).