methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate

C33H32ClF3N2O7S — CID 130402313

About methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate

methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate (PubChem CID 130402313) has the molecular formula C33H32ClF3N2O7S and a molecular weight of 693.14 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate
• PubChem CID: 130402313
• Molecular Formula: C33H32ClF3N2O7S
• Molecular Weight: 693.14 g/mol
• Exact Mass: 692.16
• IUPAC Name: methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate
• SMILES: COC(=O)/C(=C/ONCc1ccccc1)CC1(O)CC2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C33H32ClF3N2O7S/c1-45-32(41)23(18-46-38-17-19-5-3-2-4-6-19)16-33(42)14-21-7-8-22(15-33)30(21)47(43,44)28-11-20(9-10-25(28)34)31(40)39-24-12-26(35)29(37)27(36)13-24/h2-6,9-13,18,21-22,30,38,42H,7-8,14-17H2,1H3,(H,39,40)/b23-18+
• InChIKey: DBCQPJKDXASVQM-PTGBLXJZSA-N
• XLogP: 5.87
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate (CID 130402313) is methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate is COC(=O)/C(=C/ONCc1ccccc1)CC1(O)CC2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate?

The InChIKey is DBCQPJKDXASVQM-PTGBLXJZSA-N. The full InChI is InChI=1S/C33H32ClF3N2O7S/c1-45-32(41)23(18-46-38-17-19-5-3-2-4-6-19)16-33(42)14-21-7-8-22(15-33)30(21)47(43,44)28-11-20(9-10-25(28)34)31(40)39-24-12-26(35)29(37)27(36)13-24/h2-6,9-13,18,21-22,30,38,42H,7-8,14-17H2,1H3,(H,39,40)/b23-18+.

What are the key properties of methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate?

methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate has a molecular weight of 693.14 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate is sourced from PubChem (CID 130402313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).