N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide

C27H31N3O6S2 — CID 44949381

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949381) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949381
• Molecular Formula: C27H31N3O6S2
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(OC)ccc(OC)c3s2)cc1
• InChI: InChI=1S/C27H31N3O6S2/c1-5-15-29(16-6-2)38(32,33)21-11-9-19(10-12-21)26(31)30(18-20-8-7-17-36-20)27-28-24-22(34-3)13-14-23(35-4)25(24)37-27/h7-14,17H,5-6,15-16,18H2,1-4H3
• InChIKey: BRYOYJYNBBPOFT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 102.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide (CID 44949381) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(OC)ccc(OC)c3s2)cc1.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is BRYOYJYNBBPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-5-15-29(16-6-2)38(32,33)21-11-9-19(10-12-21)26(31)30(18-20-8-7-17-36-20)27-28-24-22(34-3)13-14-23(35-4)25(24)37-27/h7-14,17H,5-6,15-16,18H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 557.69 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).