4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C26H27FN4O3S2 — CID 40983491

About 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983491) has the molecular formula C26H27FN4O3S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40983491
• Molecular Formula: C26H27FN4O3S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.15
• IUPAC Name: 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cc1
• InChI: InChI=1S/C26H27FN4O3S2/c1-3-15-30(16-4-2)36(33,34)21-12-10-20(11-13-21)25(32)31(18-19-7-6-14-28-17-19)26-29-24-22(27)8-5-9-23(24)35-26/h5-14,17H,3-4,15-16,18H2,1-2H3
• InChIKey: MCIYJUKXYIUTQD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983491) is 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cc1.

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

The InChIKey is MCIYJUKXYIUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S2/c1-3-15-30(16-4-2)36(33,34)21-12-10-20(11-13-21)25(32)31(18-19-7-6-14-28-17-19)26-29-24-22(27)8-5-9-23(24)35-26/h5-14,17H,3-4,15-16,18H2,1-2H3.

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

4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).