[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

C28H24Cl2N2O7S — CID 175511109

IUPAC[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2c(Cl)cccc2Cl)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H24Cl2N2O7S/c1-18(33)31-20-9-11-22(12-10-20)40(35,36)39-26-15-19(8-13-25(26)37-2)16-32(17-21-5-4-14-38-21)28(34)27-23(29)6-3-7-24(27)30/h3-15H,16-17H2,1-2H3,(H,31,33)
InChIKeyPGSXGJKLIVOJMB-UHFFFAOYSA-N
MW603.48 g/mol
LogP6.16
Rot. Bonds10

About [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (PubChem CID 175511109) has the molecular formula C28H24Cl2N2O7S and a molecular weight of 603.48 g/mol. Its IUPAC name is [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
PubChem CID175511109
Molecular FormulaC28H24Cl2N2O7S
Molecular Weight603.48 g/mol
Exact Mass602.07
IUPAC Name[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2c(Cl)cccc2Cl)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H24Cl2N2O7S/c1-18(33)31-20-9-11-22(12-10-20)40(35,36)39-26-15-19(8-13-25(26)37-2)16-32(17-21-5-4-14-38-21)28(34)27-23(29)6-3-7-24(27)30/h3-15H,16-17H2,1-2H3,(H,31,33)
InChIKeyPGSXGJKLIVOJMB-UHFFFAOYSA-N
XLogP6.16
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.16
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-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
[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
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015

Frequently Asked Questions

What is the IUPAC name of [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (CID 175511109) is [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)c2c(Cl)cccc2Cl)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is PGSXGJKLIVOJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O7S/c1-18(33)31-20-9-11-22(12-10-20)40(35,36)39-26-15-19(8-13-25(26)37-2)16-32(17-21-5-4-14-38-21)28(34)27-23(29)6-3-7-24(27)30/h3-15H,16-17H2,1-2H3,(H,31,33).
What are the key properties of [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 603.48 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 175511109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).