[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H23BrFNO4S — CID 3540292

IUPAC[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H23BrFNO4S/c1-17(2)15-27(24(28)19-4-3-5-20(25)14-19)16-18-6-10-22(11-7-18)31-32(29,30)23-12-8-21(26)9-13-23/h3-14,17H,15-16H2,1-2H3
InChIKeyHGQKUZZMVQOUQP-UHFFFAOYSA-N
MW520.42 g/mol
LogP5.65
Rot. Bonds8

About [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3540292) has the molecular formula C24H23BrFNO4S and a molecular weight of 520.42 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3540292
Molecular FormulaC24H23BrFNO4S
Molecular Weight520.42 g/mol
Exact Mass519.05
IUPAC Name[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H23BrFNO4S/c1-17(2)15-27(24(28)19-4-3-5-20(25)14-19)16-18-6-10-22(11-7-18)31-32(29,30)23-12-8-21(26)9-13-23/h3-14,17H,15-16H2,1-2H3
InChIKeyHGQKUZZMVQOUQP-UHFFFAOYSA-N
XLogP5.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5180530
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3540292) is [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HGQKUZZMVQOUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFNO4S/c1-17(2)15-27(24(28)19-4-3-5-20(25)14-19)16-18-6-10-22(11-7-18)31-32(29,30)23-12-8-21(26)9-13-23/h3-14,17H,15-16H2,1-2H3.
What are the key properties of [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 520.42 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3540292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).