[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C29H26F2N2O5S — CID 3260898

IUPAC[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C29H26F2N2O5S/c1-2-37-26-15-11-25(12-16-26)32-29(34)33(19-21-3-7-23(30)8-4-21)20-22-5-13-27(14-6-22)38-39(35,36)28-17-9-24(31)10-18-28/h3-18H,2,19-20H2,1H3,(H,32,34)
InChIKeyIVSKBULRQJZKAP-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.37
Rot. Bonds10

About [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3260898) has the molecular formula C29H26F2N2O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3260898
Molecular FormulaC29H26F2N2O5S
Molecular Weight552.60 g/mol
Exact Mass552.15
IUPAC Name[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C29H26F2N2O5S/c1-2-37-26-15-11-25(12-16-26)32-29(34)33(19-21-3-7-23(30)8-4-21)20-22-5-13-27(14-6-22)38-39(35,36)28-17-9-24(31)10-18-28/h3-18H,2,19-20H2,1H3,(H,32,34)
InChIKeyIVSKBULRQJZKAP-UHFFFAOYSA-N
XLogP6.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5177611
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 113151047
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3260898) is [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is IVSKBULRQJZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O5S/c1-2-37-26-15-11-25(12-16-26)32-29(34)33(19-21-3-7-23(30)8-4-21)20-22-5-13-27(14-6-22)38-39(35,36)28-17-9-24(31)10-18-28/h3-18H,2,19-20H2,1H3,(H,32,34).
What are the key properties of [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 552.60 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).