5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C34H37ClFN3O6S2 — CID 134477282

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477282) has the molecular formula C34H37ClFN3O6S2 and a molecular weight of 702.27 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134477282
• Molecular Formula: C34H37ClFN3O6S2
• Molecular Weight: 702.27 g/mol
• Exact Mass: 701.18
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCCC3(c4ccccc4)CCC4(CC3)OCCO4)cc2F)c(OC)c1
• InChI: InChI=1S/C34H37ClFN3O6S2/c1-42-26-9-8-24(30(20-26)43-2)23-39(32-38-16-19-46-32)47(40,41)31-21-27(35)29(22-28(31)36)37-15-14-33(25-6-4-3-5-7-25)10-12-34(13-11-33)44-17-18-45-34/h3-9,16,19-22,37H,10-15,17-18,23H2,1-2H3
• InChIKey: SCDQANPQHZWLDR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.27
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477282) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCCC3(c4ccccc4)CCC4(CC3)OCCO4)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is SCDQANPQHZWLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O6S2/c1-42-26-9-8-24(30(20-26)43-2)23-39(32-38-16-19-46-32)47(40,41)31-21-27(35)29(22-28(31)36)37-15-14-33(25-6-4-3-5-7-25)10-12-34(13-11-33)44-17-18-45-34/h3-9,16,19-22,37H,10-15,17-18,23H2,1-2H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 702.27 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).