[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate

C26H30Cl2N2O5S — CID 83272742

IUPAC[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H30Cl2N2O5S/c1-5-29(6-2)20-10-9-19(17-30(16-18(3)4)26(31)24-8-7-13-34-24)25(14-20)35-36(32,33)21-11-12-22(27)23(28)15-21/h7-15,18H,5-6,16-17H2,1-4H3
InChIKeyKVWPBDUJSZMLRO-UHFFFAOYSA-N
MW553.51 g/mol
LogP6.50
Rot. Bonds11

About [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate

[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83272742) has the molecular formula C26H30Cl2N2O5S and a molecular weight of 553.51 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID83272742
Molecular FormulaC26H30Cl2N2O5S
Molecular Weight553.51 g/mol
Exact Mass552.13
IUPAC Name[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H30Cl2N2O5S/c1-5-29(6-2)20-10-9-19(17-30(16-18(3)4)26(31)24-8-7-13-34-24)25(14-20)35-36(32,33)21-11-12-22(27)23(28)15-21/h7-15,18H,5-6,16-17H2,1-4H3
InChIKeyKVWPBDUJSZMLRO-UHFFFAOYSA-N
XLogP6.50
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273480
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42812115
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (CID 83272742) is [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is CCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is KVWPBDUJSZMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5S/c1-5-29(6-2)20-10-9-19(17-30(16-18(3)4)26(31)24-8-7-13-34-24)25(14-20)35-36(32,33)21-11-12-22(27)23(28)15-21/h7-15,18H,5-6,16-17H2,1-4H3.
What are the key properties of [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 553.51 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83272742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).