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

C25H34Cl2N2O4S — CID 83279834

IUPAC[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)C(C)C)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H34Cl2N2O4S/c1-7-28(8-2)20-10-9-19(16-29(15-17(3)4)25(30)18(5)6)24(13-20)33-34(31,32)21-11-12-22(26)23(27)14-21/h9-14,17-18H,7-8,15-16H2,1-6H3
InChIKeyWYKHCUXHVARCBJ-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.25
Rot. Bonds11

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

[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83279834) has the molecular formula C25H34Cl2N2O4S and a molecular weight of 529.53 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID83279834
Molecular FormulaC25H34Cl2N2O4S
Molecular Weight529.53 g/mol
Exact Mass528.16
IUPAC Name[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)C(C)C)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H34Cl2N2O4S/c1-7-28(8-2)20-10-9-19(16-29(15-17(3)4)25(30)18(5)6)24(13-20)33-34(31,32)21-11-12-22(26)23(27)14-21/h9-14,17-18H,7-8,15-16H2,1-6H3
InChIKeyWYKHCUXHVARCBJ-UHFFFAOYSA-N
XLogP6.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate (CID 83279834) is [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is CCN(CC)c1ccc(CN(CC(C)C)C(=O)C(C)C)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is WYKHCUXHVARCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N2O4S/c1-7-28(8-2)20-10-9-19(16-29(15-17(3)4)25(30)18(5)6)24(13-20)33-34(31,32)21-11-12-22(26)23(27)14-21/h9-14,17-18H,7-8,15-16H2,1-6H3.
What are the key properties of [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 529.53 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).