2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate

C22H21ClF3N3O5S2 — CID 87623086

About 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate

2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate (PubChem CID 87623086) has the molecular formula C22H21ClF3N3O5S2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
• PubChem CID: 87623086
• Molecular Formula: C22H21ClF3N3O5S2
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.06
• IUPAC Name: 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
• SMILES: COc1cccc([C@@H]2S[C@@H](CCOS(C)(=O)=O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C22H21ClF3N3O5S2/c1-32-16-6-4-5-13(18(16)33-2)19-14-11-12(23)7-8-15(14)29-20(27-28-21(29)22(24,25)26)17(35-19)9-10-34-36(3,30)31/h4-8,11,17,19H,9-10H2,1-3H3/t17-,19-/m0/s1
• InChIKey: YJCJQPGLSPHGJV-HKUYNNGSSA-N
• XLogP: 5.20
• TPSA: 92.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate (CID 87623086) is 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate is COc1cccc([C@@H]2S[C@@H](CCOS(C)(=O)=O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate?

The InChIKey is YJCJQPGLSPHGJV-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5S2/c1-32-16-6-4-5-13(18(16)33-2)19-14-11-12(23)7-8-15(14)29-20(27-28-21(29)22(24,25)26)17(35-19)9-10-34-36(3,30)31/h4-8,11,17,19H,9-10H2,1-3H3/t17-,19-/m0/s1.

What are the key properties of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate?

2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate has a molecular weight of 564.01 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87623086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).