1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide

C23H22ClF3N2O5S — CID 130397548

About 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide

1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide (PubChem CID 130397548) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide.

Molecular Properties

• Compound Name: 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
• PubChem CID: 130397548
• Molecular Formula: C23H22ClF3N2O5S
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.09
• IUPAC Name: 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
• SMILES: C/[N+]([O-])=C\C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C23H22ClF3N2O5S/c1-29(32)11-23(31)9-13-2-3-14(10-23)21(13)35(33,34)19-6-12(4-5-16(19)24)22(30)28-15-7-17(25)20(27)18(26)8-15/h4-8,11,13-14,21,31H,2-3,9-10H2,1H3,(H,28,30)/b29-11+/t13-,14?,21?,23?/m0/s1
• InChIKey: DXMQDRKMXOKYIA-KCSLABABSA-N
• XLogP: 3.91
• TPSA: 109.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide?

The IUPAC name of 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide (CID 130397548) is 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide.

What is the SMILES notation for 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide?

The canonical SMILES for 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide is C/[N+]([O-])=C\C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide?

The InChIKey is DXMQDRKMXOKYIA-KCSLABABSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-29(32)11-23(31)9-13-2-3-14(10-23)21(13)35(33,34)19-6-12(4-5-16(19)24)22(30)28-15-7-17(25)20(27)18(26)8-15/h4-8,11,13-14,21,31H,2-3,9-10H2,1H3,(H,28,30)/b29-11+/t13-,14?,21?,23?/m0/s1.

What are the key properties of 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide?

1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide has a molecular weight of 530.95 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide is sourced from PubChem (CID 130397548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).