(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

C17H17Cl2NO4S — CID 1330481

IUPAC(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17Cl2NO4S/c1-3-20(4-2)25(22,23)14-9-10-16(19)15(11-14)17(21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3
InChIKeyNVJUHXGJJMNHTN-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.24
Rot. Bonds6

About (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 1330481) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID1330481
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17Cl2NO4S/c1-3-20(4-2)25(22,23)14-9-10-16(19)15(11-14)17(21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3
InChIKeyNVJUHXGJJMNHTN-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2673569
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521782
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (CID 1330481) is (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is NVJUHXGJJMNHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-3-20(4-2)25(22,23)14-9-10-16(19)15(11-14)17(21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3.
What are the key properties of (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 402.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1330481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).