[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C23H21ClFNO4S — CID 71955236

IUPAC[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2c(C)cccc2Cl)c1
InChIInChI=1S/C23H21ClFNO4S/c1-16-5-3-8-22(24)23(16)31(28,29)30-21-7-4-6-19(13-21)15-26(17(2)27)14-18-9-11-20(25)12-10-18/h3-13H,14-15H2,1-2H3
InChIKeyXBEOQVGIMBWFRZ-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.10
Rot. Bonds7

About [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 71955236) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID71955236
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2c(C)cccc2Cl)c1
InChIInChI=1S/C23H21ClFNO4S/c1-16-5-3-8-22(24)23(16)31(28,29)30-21-7-4-6-19(13-21)15-26(17(2)27)14-18-9-11-20(25)12-10-18/h3-13H,14-15H2,1-2H3
InChIKeyXBEOQVGIMBWFRZ-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.10
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

[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956601
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956603
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 71955236) is [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is CC(=O)N(Cc1ccc(F)cc1)Cc1cccc(OS(=O)(=O)c2c(C)cccc2Cl)c1.
What is the InChIKey of [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is XBEOQVGIMBWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c1-16-5-3-8-22(24)23(16)31(28,29)30-21-7-4-6-19(13-21)15-26(17(2)27)14-18-9-11-20(25)12-10-18/h3-13H,14-15H2,1-2H3.
What are the key properties of [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 461.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 71955236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).