[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C23H26N2O7S — CID 4537719

IUPAC[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCOc1ccccc1NC(=O)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C23H26N2O7S/c1-4-30-20-10-6-5-9-19(20)24-23(26)25(16-18-8-7-13-31-18)15-17-11-12-21(29-2)22(14-17)32-33(3,27)28/h5-14H,4,15-16H2,1-3H3,(H,24,26)
InChIKeyXAKDNKKVEFWNTE-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.26
Rot. Bonds10

About [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 4537719) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID4537719
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCOc1ccccc1NC(=O)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C23H26N2O7S/c1-4-30-20-10-6-5-9-19(20)24-23(26)25(16-18-8-7-13-31-18)15-17-11-12-21(29-2)22(14-17)32-33(3,27)28/h5-14H,4,15-16H2,1-3H3,(H,24,26)
InChIKeyXAKDNKKVEFWNTE-UHFFFAOYSA-N
XLogP4.26
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4148794
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4252670
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3984362
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821
N-(2-ethoxyphenyl)-2-[furan-2-ylmethyl(methylsulfonyl)amino]acetamide
CID 113150359

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 4537719) is [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CCOc1ccccc1NC(=O)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)Cc1ccco1.
What is the InChIKey of [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is XAKDNKKVEFWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-4-30-20-10-6-5-9-19(20)24-23(26)25(16-18-8-7-13-31-18)15-17-11-12-21(29-2)22(14-17)32-33(3,27)28/h5-14H,4,15-16H2,1-3H3,(H,24,26).
What are the key properties of [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 474.54 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 4537719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).