4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C24H20F2N4O3S2 — CID 41364446

About 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41364446) has the molecular formula C24H20F2N4O3S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 41364446
• Molecular Formula: C24H20F2N4O3S2
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.09
• IUPAC Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C24H20F2N4O3S2/c1-29(18-6-7-18)35(32,33)19-8-4-16(5-9-19)23(31)30(14-15-3-2-10-27-13-15)24-28-22-20(26)11-17(25)12-21(22)34-24/h2-5,8-13,18H,6-7,14H2,1H3
• InChIKey: WUUNAVAPKIBUJC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 41364446) is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CN(C1CC1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1.

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

The InChIKey is WUUNAVAPKIBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3S2/c1-29(18-6-7-18)35(32,33)19-8-4-16(5-9-19)23(31)30(14-15-3-2-10-27-13-15)24-28-22-20(26)11-17(25)12-21(22)34-24/h2-5,8-13,18H,6-7,14H2,1H3.

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

4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 514.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41364446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).