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

C27H26Cl2N2O6S — CID 83273465

IUPAC[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H26Cl2N2O6S/c1-3-30(4-2)20-10-9-19(26(15-20)37-38(33,34)22-11-12-23(28)24(29)16-22)17-31(18-21-7-5-13-35-21)27(32)25-8-6-14-36-25/h5-16H,3-4,17-18H2,1-2H3
InChIKeySLMXZGNKIPUOQP-UHFFFAOYSA-N
MW577.49 g/mol
LogP6.64
Rot. Bonds11

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

[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83273465) has the molecular formula C27H26Cl2N2O6S and a molecular weight of 577.49 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID83273465
Molecular FormulaC27H26Cl2N2O6S
Molecular Weight577.49 g/mol
Exact Mass576.09
IUPAC Name[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H26Cl2N2O6S/c1-3-30(4-2)20-10-9-19(26(15-20)37-38(33,34)22-11-12-23(28)24(29)16-22)17-31(18-21-7-5-13-35-21)27(32)25-8-6-14-36-25/h5-16H,3-4,17-18H2,1-2H3
InChIKeySLMXZGNKIPUOQP-UHFFFAOYSA-N
XLogP6.64
TPSA93.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (CID 83273465) is [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is SLMXZGNKIPUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O6S/c1-3-30(4-2)20-10-9-19(26(15-20)37-38(33,34)22-11-12-23(28)24(29)16-22)17-31(18-21-7-5-13-35-21)27(32)25-8-6-14-36-25/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 577.49 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83273465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).