3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C26H29F2N3O5S2 — CID 18455042

About 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455042) has the molecular formula C26H29F2N3O5S2 and a molecular weight of 565.66 g/mol. Its IUPAC name is 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
• PubChem CID: 18455042
• Molecular Formula: C26H29F2N3O5S2
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
• SMILES: COc1cc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)ccc1OCCc1scnc1C
• InChI: InChI=1S/C26H29F2N3O5S2/c1-17-25(37-16-30-17)10-12-36-23-9-6-18(13-24(23)35-2)15-31(22-5-3-4-11-29-26(22)32)38(33,34)19-7-8-20(27)21(28)14-19/h6-9,13-14,16,22H,3-5,10-12,15H2,1-2H3,(H,29,32)
• InChIKey: JIMDENOAWOHZBJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?

The IUPAC name of 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455042) is 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

What is the SMILES notation for 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?

The canonical SMILES for 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1cc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)ccc1OCCc1scnc1C.

What is the InChIKey of 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?

The InChIKey is JIMDENOAWOHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S2/c1-17-25(37-16-30-17)10-12-36-23-9-6-18(13-24(23)35-2)15-31(22-5-3-4-11-29-26(22)32)38(33,34)19-7-8-20(27)21(28)14-19/h6-9,13-14,16,22H,3-5,10-12,15H2,1-2H3,(H,29,32).

What are the key properties of 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?

3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).