N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide

C29H33ClN4O3S2 — CID 43988240

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988240) has the molecular formula C29H33ClN4O3S2 and a molecular weight of 585.20 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988240
• Molecular Formula: C29H33ClN4O3S2
• Molecular Weight: 585.20 g/mol
• Exact Mass: 584.17
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C29H33ClN4O3S2/c1-4-6-18-33(19-7-5-2)39(36,37)24-14-12-22(13-15-24)28(35)34(20-23-10-8-9-17-31-23)29-32-26-21(3)11-16-25(30)27(26)38-29/h8-17H,4-7,18-20H2,1-3H3
• InChIKey: JOBXJJOEVOHGOM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988240) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is JOBXJJOEVOHGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S2/c1-4-6-18-33(19-7-5-2)39(36,37)24-14-12-22(13-15-24)28(35)34(20-23-10-8-9-17-31-23)29-32-26-21(3)11-16-25(30)27(26)38-29/h8-17H,4-7,18-20H2,1-3H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 585.20 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).