4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C27H32F2N4O4S2 — CID 43999255

About 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999255) has the molecular formula C27H32F2N4O4S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999255
• Molecular Formula: C27H32F2N4O4S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C27H32F2N4O4S2/c28-21-18-23(29)25-24(19-21)38-27(30-25)33(13-5-10-31-14-16-37-17-15-31)26(34)20-6-8-22(9-7-20)39(35,36)32-11-3-1-2-4-12-32/h6-9,18-19H,1-5,10-17H2
• InChIKey: PBTPXGWDDYNTFS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999255) is 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is PBTPXGWDDYNTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4S2/c28-21-18-23(29)25-24(19-21)38-27(30-25)33(13-5-10-31-14-16-37-17-15-31)26(34)20-6-8-22(9-7-20)39(35,36)32-11-3-1-2-4-12-32/h6-9,18-19H,1-5,10-17H2.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 578.71 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).