[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H19ClFNO4S — CID 46110880

IUPAC[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C23H19ClFNO4S/c24-18-6-4-17(5-7-18)23(27)26(20-10-11-20)15-16-2-1-3-21(14-16)30-31(28,29)22-12-8-19(25)9-13-22/h1-9,12-14,20H,10-11,15H2
InChIKeyHUUAQXWUTFDZTQ-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.05
Rot. Bonds7

About [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110880) has the molecular formula C23H19ClFNO4S and a molecular weight of 459.93 g/mol. Its IUPAC name is [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110880
Molecular FormulaC23H19ClFNO4S
Molecular Weight459.93 g/mol
Exact Mass459.07
IUPAC Name[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C23H19ClFNO4S/c24-18-6-4-17(5-7-18)23(27)26(20-10-11-20)15-16-2-1-3-21(14-16)30-31(28,29)22-12-8-19(25)9-13-22/h1-9,12-14,20H,10-11,15H2
InChIKeyHUUAQXWUTFDZTQ-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 [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

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Related Compounds

[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110880) is [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1ccc(Cl)cc1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HUUAQXWUTFDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4S/c24-18-6-4-17(5-7-18)23(27)26(20-10-11-20)15-16-2-1-3-21(14-16)30-31(28,29)22-12-8-19(25)9-13-22/h1-9,12-14,20H,10-11,15H2.
What are the key properties of [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(4-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 [3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).