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

C29H31Cl3N2O5S — CID 83273453

IUPAC[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H31Cl3N2O5S/c1-3-33(4-2)21-12-11-20(28(16-21)39-40(36,37)23-13-14-26(31)27(32)17-23)18-34(19-22-8-7-15-38-22)29(35)24-9-5-6-10-25(24)30/h5-6,9-14,16-17,22H,3-4,7-8,15,18-19H2,1-2H3
InChIKeyQMQWSDMUPYUELH-UHFFFAOYSA-N
MW626.00 g/mol
LogP7.08
Rot. Bonds11

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

[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83273453) has the molecular formula C29H31Cl3N2O5S and a molecular weight of 626.00 g/mol. Its IUPAC name is [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID83273453
Molecular FormulaC29H31Cl3N2O5S
Molecular Weight626.00 g/mol
Exact Mass624.10
IUPAC Name[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C29H31Cl3N2O5S/c1-3-33(4-2)21-12-11-20(28(16-21)39-40(36,37)23-13-14-26(31)27(32)17-23)18-34(19-22-8-7-15-38-22)29(35)24-9-5-6-10-25(24)30/h5-6,9-14,16-17,22H,3-4,7-8,15,18-19H2,1-2H3
InChIKeyQMQWSDMUPYUELH-UHFFFAOYSA-N
XLogP7.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.00
LogP ≤ 57.08
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'}

Analyze [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2-chlorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98442754
[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
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93301803
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (CID 83273453) is [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is CCN(CC)c1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is QMQWSDMUPYUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O5S/c1-3-33(4-2)21-12-11-20(28(16-21)39-40(36,37)23-13-14-26(31)27(32)17-23)18-34(19-22-8-7-15-38-22)29(35)24-9-5-6-10-25(24)30/h5-6,9-14,16-17,22H,3-4,7-8,15,18-19H2,1-2H3.
What are the key properties of [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 626.00 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83273453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).