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

C21H22N2O6S — CID 46123678

IUPAC[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H22N2O6S/c1-27-19-11-10-16(13-20(19)29-30(2,25)26)14-23(15-18-9-6-12-28-18)21(24)22-17-7-4-3-5-8-17/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeyYTFSUEQHWJRRIW-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.86
Rot. Bonds8

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

[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 46123678) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID46123678
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H22N2O6S/c1-27-19-11-10-16(13-20(19)29-30(2,25)26)14-23(15-18-9-6-12-28-18)21(24)22-17-7-4-3-5-8-17/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeyYTFSUEQHWJRRIW-UHFFFAOYSA-N
XLogP3.86
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475

Frequently Asked Questions

What is the IUPAC name of [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 46123678) is [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is YTFSUEQHWJRRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-27-19-11-10-16(13-20(19)29-30(2,25)26)14-23(15-18-9-6-12-28-18)21(24)22-17-7-4-3-5-8-17/h3-13H,14-15H2,1-2H3,(H,22,24).
What are the key properties of [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 430.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 46123678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).