2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate

C26H27Cl2N3O5S — CID 22646343

IUPAC2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O5S/c1-3-31(4-2)15-16-36-26(33)18-5-10-21(11-6-18)29-25(32)23-17-20(28)9-14-24(23)30-37(34,35)22-12-7-19(27)8-13-22/h5-14,17,30H,3-4,15-16H2,1-2H3,(H,29,32)
InChIKeyWGIHTKBGDONHPH-UHFFFAOYSA-N
MW564.49 g/mol
LogP5.55
Rot. Bonds11

About 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate

2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate (PubChem CID 22646343) has the molecular formula C26H27Cl2N3O5S and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
PubChem CID22646343
Molecular FormulaC26H27Cl2N3O5S
Molecular Weight564.49 g/mol
Exact Mass563.10
IUPAC Name2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O5S/c1-3-31(4-2)15-16-36-26(33)18-5-10-21(11-6-18)29-25(32)23-17-20(28)9-14-24(23)30-37(34,35)22-12-7-19(27)8-13-22/h5-14,17,30H,3-4,15-16H2,1-2H3,(H,29,32)
InChIKeyWGIHTKBGDONHPH-UHFFFAOYSA-N
XLogP5.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 15872311
N-(4-carbamoylphenyl)-5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 22646280
ethyl 3-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 22646291
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(3,4,5-trifluorophenyl)benzamide
CID 22646340
4-[[2-[(4-chlorophenyl)sulfonylamino]-5-fluorobenzoyl]amino]benzoic acid
CID 12017247
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate
CID 22204210
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 139818443
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate (CID 22646343) is 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate?
The InChIKey is WGIHTKBGDONHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O5S/c1-3-31(4-2)15-16-36-26(33)18-5-10-21(11-6-18)29-25(32)23-17-20(28)9-14-24(23)30-37(34,35)22-12-7-19(27)8-13-22/h5-14,17,30H,3-4,15-16H2,1-2H3,(H,29,32).
What are the key properties of 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate has a molecular weight of 564.49 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 22646343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).