[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

C21H19Cl2NO6S — CID 71955237

IUPAC[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(C)=O)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO6S/c1-14(25)24(13-16-4-3-9-29-16)12-15-5-8-20(28-2)21(10-15)30-31(26,27)17-6-7-18(22)19(23)11-17/h3-11H,12-13H2,1-2H3
InChIKeyVDRCPTBURYUBRV-UHFFFAOYSA-N
MW484.36 g/mol
LogP4.91
Rot. Bonds8

About [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 71955237) has the molecular formula C21H19Cl2NO6S and a molecular weight of 484.36 g/mol. Its IUPAC name is [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
PubChem CID71955237
Molecular FormulaC21H19Cl2NO6S
Molecular Weight484.36 g/mol
Exact Mass483.03
IUPAC Name[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(C)=O)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO6S/c1-14(25)24(13-16-4-3-9-29-16)12-15-5-8-20(28-2)21(10-15)30-31(26,27)17-6-7-18(22)19(23)11-17/h3-11H,12-13H2,1-2H3
InChIKeyVDRCPTBURYUBRV-UHFFFAOYSA-N
XLogP4.91
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955437
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937

Frequently Asked Questions

What is the IUPAC name of [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (CID 71955237) is [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is COc1ccc(CN(Cc2ccco2)C(C)=O)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is VDRCPTBURYUBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO6S/c1-14(25)24(13-16-4-3-9-29-16)12-15-5-8-20(28-2)21(10-15)30-31(26,27)17-6-7-18(22)19(23)11-17/h3-11H,12-13H2,1-2H3.
What are the key properties of [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 484.36 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 71955237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).