[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H23F2NO5S — CID 93301803

IUPAC[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1F)N(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C25H23F2NO5S/c26-19-11-13-21(14-12-19)34(30,31)33-24-10-4-1-6-18(24)16-28(17-20-7-5-15-32-20)25(29)22-8-2-3-9-23(22)27/h1-4,6,8-14,20H,5,7,15-17H2/t20-/m0/s1
InChIKeyNWSBTJHMIWWHBE-FQEVSTJZSA-N
MW487.52 g/mol
LogP4.55
Rot. Bonds8

About [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 93301803) has the molecular formula C25H23F2NO5S and a molecular weight of 487.52 g/mol. Its IUPAC name is [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID93301803
Molecular FormulaC25H23F2NO5S
Molecular Weight487.52 g/mol
Exact Mass487.13
IUPAC Name[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1F)N(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C25H23F2NO5S/c26-19-11-13-21(14-12-19)34(30,31)33-24-10-4-1-6-18(24)16-28(17-20-7-5-15-32-20)25(29)22-8-2-3-9-23(22)27/h1-4,6,8-14,20H,5,7,15-17H2/t20-/m0/s1
InChIKeyNWSBTJHMIWWHBE-FQEVSTJZSA-N
XLogP4.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
2-bromo-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120010
5-fluoro-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55969027
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95159511
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1453773
2-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3194117
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862
[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 97038143

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 93301803) is [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1ccccc1F)N(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C[C@@H]1CCCO1.
What is the InChIKey of [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is NWSBTJHMIWWHBE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23F2NO5S/c26-19-11-13-21(14-12-19)34(30,31)33-24-10-4-1-6-18(24)16-28(17-20-7-5-15-32-20)25(29)22-8-2-3-9-23(22)27/h1-4,6,8-14,20H,5,7,15-17H2/t20-/m0/s1.
What are the key properties of [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 487.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 93301803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).