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

C27H32ClFN4O4S2 — CID 118109109

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

4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109109) has the molecular formula C27H32ClFN4O4S2 and a molecular weight of 595.16 g/mol. Its IUPAC name is 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 118109109
• Molecular Formula: C27H32ClFN4O4S2
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.15
• IUPAC Name: 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC[C@@]34CCCCN3CCC4)cc2F)c(OC)c1
• InChI: InChI=1S/C27H32ClFN4O4S2/c1-36-20-7-6-19(24(14-20)37-2)17-33(26-30-10-13-38-26)39(34,35)25-15-21(28)23(16-22(25)29)31-18-27-8-3-4-11-32(27)12-5-9-27/h6-7,10,13-16,31H,3-5,8-9,11-12,17-18H2,1-2H3/t27-/m0/s1
• InChIKey: DHHNDYTWGUBBGP-MHZLTWQESA-N
• XLogP: 5.78
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109109) is 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC[C@@]34CCCCN3CCC4)cc2F)c(OC)c1.

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

The InChIKey is DHHNDYTWGUBBGP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32ClFN4O4S2/c1-36-20-7-6-19(24(14-20)37-2)17-33(26-30-10-13-38-26)39(34,35)25-15-21(28)23(16-22(25)29)31-18-27-8-3-4-11-32(27)12-5-9-27/h6-7,10,13-16,31H,3-5,8-9,11-12,17-18H2,1-2H3/t27-/m0/s1.

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

4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 595.16 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).