[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C23H24N2O7S — CID 46135232

IUPAC[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccco1
InChIInChI=1S/C23H24N2O7S/c1-17(26)24-19-7-11-22(12-8-19)33(28,29)32-20-9-5-18(6-10-20)14-25(23(27)16-30-2)15-21-4-3-13-31-21/h3-13H,14-16H2,1-2H3,(H,24,26)
InChIKeyROCDUCXRMKIZPZ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.18
Rot. Bonds10

About [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135232) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135232
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccco1
InChIInChI=1S/C23H24N2O7S/c1-17(26)24-19-7-11-22(12-8-19)33(28,29)32-20-9-5-18(6-10-20)14-25(23(27)16-30-2)15-21-4-3-13-31-21/h3-13H,14-16H2,1-2H3,(H,24,26)
InChIKeyROCDUCXRMKIZPZ-UHFFFAOYSA-N
XLogP3.18
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.18
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

[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135286

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 46135232) is [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is COCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ROCDUCXRMKIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-17(26)24-19-7-11-22(12-8-19)33(28,29)32-20-9-5-18(6-10-20)14-25(23(27)16-30-2)15-21-4-3-13-31-21/h3-13H,14-16H2,1-2H3,(H,24,26).
What are the key properties of [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 472.52 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).