[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H26F2N4O3S2 — CID 41116409

About [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116409) has the molecular formula C24H26F2N4O3S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 41116409
• Molecular Formula: C24H26F2N4O3S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.14
• IUPAC Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
• InChI: InChI=1S/C24H26F2N4O3S2/c25-18-15-20(26)22-21(16-18)34-24(27-22)29-13-11-28(12-14-29)23(31)17-5-7-19(8-6-17)35(32,33)30-9-3-1-2-4-10-30/h5-8,15-16H,1-4,9-14H2
• InChIKey: PIKLHPVSRGVCGA-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116409) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.

What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is PIKLHPVSRGVCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S2/c25-18-15-20(26)22-21(16-18)34-24(27-22)29-13-11-28(12-14-29)23(31)17-5-7-19(8-6-17)35(32,33)30-9-3-1-2-4-10-30/h5-8,15-16H,1-4,9-14H2.

What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 520.63 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).