[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C24H25FN2O4S — CID 46111211

IUPAC[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H25FN2O4S/c1-3-32(29,30)31-22-14-10-20(11-15-22)17-27(16-19-8-12-21(25)13-9-19)24(28)26-23-7-5-4-6-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,26,28)
InChIKeyLWBPSQPWPFRVKL-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.10
Rot. Bonds8

About [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 46111211) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID46111211
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H25FN2O4S/c1-3-32(29,30)31-22-14-10-20(11-15-22)17-27(16-19-8-12-21(25)13-9-19)24(28)26-23-7-5-4-6-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,26,28)
InChIKeyLWBPSQPWPFRVKL-UHFFFAOYSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110983
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5177611
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea
CID 3216920
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 46111211) is [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is LWBPSQPWPFRVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-3-32(29,30)31-22-14-10-20(11-15-22)17-27(16-19-8-12-21(25)13-9-19)24(28)26-23-7-5-4-6-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,26,28).
What are the key properties of [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 456.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46111211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).