5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H32ClFN4O4S2 — CID 118112292

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118112292) has the molecular formula C27H32ClFN4O4S2 and a molecular weight of 595.16 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 118112292
• Molecular Formula: C27H32ClFN4O4S2
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.15
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N(C)C34CCCCN3CCC4)cc2F)c(OC)c1
• InChI: InChI=1S/C27H32ClFN4O4S2/c1-31(27-9-4-5-12-32(27)13-6-10-27)23-17-22(29)25(16-21(23)28)39(34,35)33(26-30-11-14-38-26)18-19-7-8-20(36-2)15-24(19)37-3/h7-8,11,14-17H,4-6,9-10,12-13,18H2,1-3H3
• InChIKey: IHUKHZWHFACRIO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118112292) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N(C)C34CCCCN3CCC4)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is IHUKHZWHFACRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O4S2/c1-31(27-9-4-5-12-32(27)13-6-10-27)23-17-22(29)25(16-21(23)28)39(34,35)33(26-30-11-14-38-26)18-19-7-8-20(36-2)15-24(19)37-3/h7-8,11,14-17H,4-6,9-10,12-13,18H2,1-3H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 595.16 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).