[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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Related Compounds

[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273480
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427

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).