[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H19ClFNO4S — CID 71955416

IUPAC[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C23H19ClFNO4S/c24-22-4-2-1-3-21(22)23(27)26(18-9-10-18)15-16-5-11-19(12-6-16)30-31(28,29)20-13-7-17(25)8-14-20/h1-8,11-14,18H,9-10,15H2
InChIKeyYCUMXDUSGBOMTI-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.05
Rot. Bonds7

About [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 71955416) has the molecular formula C23H19ClFNO4S and a molecular weight of 459.93 g/mol. Its IUPAC name is [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID71955416
Molecular FormulaC23H19ClFNO4S
Molecular Weight459.93 g/mol
Exact Mass459.07
IUPAC Name[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C23H19ClFNO4S/c24-22-4-2-1-3-21(22)23(27)26(18-9-10-18)15-16-5-11-19(12-6-16)30-31(28,29)20-13-7-17(25)8-14-20/h1-8,11-14,18H,9-10,15H2
InChIKeyYCUMXDUSGBOMTI-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

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Related Compounds

[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 71955416) is [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1ccccc1Cl)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1.
What is the InChIKey of [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is YCUMXDUSGBOMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4S/c24-22-4-2-1-3-21(22)23(27)26(18-9-10-18)15-16-5-11-19(12-6-16)30-31(28,29)20-13-7-17(25)8-14-20/h1-8,11-14,18H,9-10,15H2.
What are the key properties of [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 459.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 71955416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).