[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate

C22H21ClF3NO7S2 — CID 167246579

About [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate

[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate (PubChem CID 167246579) has the molecular formula C22H21ClF3NO7S2 and a molecular weight of 567.99 g/mol. Its IUPAC name is [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate
• PubChem CID: 167246579
• Molecular Formula: C22H21ClF3NO7S2
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.04
• IUPAC Name: [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@@]1(O)CC2CC[C@@H]1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C22H21ClF3NO7S2/c1-35(30,31)34-10-22(29)9-12-2-4-14(22)20(12)36(32,33)18-6-11(3-5-15(18)23)21(28)27-13-7-16(24)19(26)17(25)8-13/h3,5-8,12,14,20,29H,2,4,9-10H2,1H3,(H,27,28)/t12?,14-,20-,22+/m1/s1
• InChIKey: MCIZRKJMBHMILT-MOQRPQHMSA-N
• XLogP: 3.29
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate?

The IUPAC name of [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate (CID 167246579) is [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate.

What is the SMILES notation for [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate?

The canonical SMILES for [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate is CS(=O)(=O)OC[C@@]1(O)CC2CC[C@@H]1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate?

The InChIKey is MCIZRKJMBHMILT-MOQRPQHMSA-N. The full InChI is InChI=1S/C22H21ClF3NO7S2/c1-35(30,31)34-10-22(29)9-12-2-4-14(22)20(12)36(32,33)18-6-11(3-5-15(18)23)21(28)27-13-7-16(24)19(26)17(25)8-13/h3,5-8,12,14,20,29H,2,4,9-10H2,1H3,(H,27,28)/t12?,14-,20-,22+/m1/s1.

What are the key properties of [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate?

[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate has a molecular weight of 567.99 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate is sourced from PubChem (CID 167246579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).