4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C29H39FN4O4S2 — CID 43998731

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998731) has the molecular formula C29H39FN4O4S2 and a molecular weight of 590.79 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998731
• Molecular Formula: C29H39FN4O4S2
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.24
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1
• InChI: InChI=1S/C29H39FN4O4S2/c1-21(2)19-33(20-22(3)4)40(36,37)24-11-9-23(10-12-24)28(35)34(14-6-13-32-15-17-38-18-16-32)29-31-27-25(30)7-5-8-26(27)39-29/h5,7-12,21-22H,6,13-20H2,1-4H3
• InChIKey: IAZABMQSZSGNEA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998731) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is IAZABMQSZSGNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O4S2/c1-21(2)19-33(20-22(3)4)40(36,37)24-11-9-23(10-12-24)28(35)34(14-6-13-32-15-17-38-18-16-32)29-31-27-25(30)7-5-8-26(27)39-29/h5,7-12,21-22H,6,13-20H2,1-4H3.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 590.79 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).