[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate

C21H19F3N2O5S — CID 4197444

IUPAC[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O5S/c1-32(28,29)31-16-10-8-15(9-11-16)13-26(14-17-5-4-12-30-17)20(27)25-19-7-3-2-6-18(19)21(22,23)24/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyMPARSLSGXVUOTQ-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.87
Rot. Bonds7

About [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate

[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 4197444) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID4197444
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O5S/c1-32(28,29)31-16-10-8-15(9-11-16)13-26(14-17-5-4-12-30-17)20(27)25-19-7-3-2-6-18(19)21(22,23)24/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyMPARSLSGXVUOTQ-UHFFFAOYSA-N
XLogP4.87
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate 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-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
N-(furan-2-ylmethyl)-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenylethyl)acetamide
CID 5188830
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 4197444) is [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is MPARSLSGXVUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-32(28,29)31-16-10-8-15(9-11-16)13-26(14-17-5-4-12-30-17)20(27)25-19-7-3-2-6-18(19)21(22,23)24/h2-12H,13-14H2,1H3,(H,25,27).
What are the key properties of [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 468.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4197444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).