(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate

C18H20ClNO5S — CID 1322449

IUPAC(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-20(5-2)26(22,23)17-12-13(6-11-16(17)24-3)18(21)25-15-9-7-14(19)8-10-15/h6-12H,4-5H2,1-3H3
InChIKeyJKGCLVPLVLBSKH-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.60
Rot. Bonds7

About (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate

(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 1322449) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID1322449
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-20(5-2)26(22,23)17-12-13(6-11-16(17)24-3)18(21)25-15-9-7-14(19)8-10-15/h6-12H,4-5H2,1-3H3
InChIKeyJKGCLVPLVLBSKH-UHFFFAOYSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 31197087
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
3-(diethylsulfamoyl)-4-methoxy-N-prop-2-ynylbenzamide
CID 18109975
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
3-(diethylsulfamoyl)-4-methoxy-N-pentyl-N-propan-2-ylbenzamide
CID 55601920
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 1322449) is (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1OC.
What is the InChIKey of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is JKGCLVPLVLBSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-4-20(5-2)26(22,23)17-12-13(6-11-16(17)24-3)18(21)25-15-9-7-14(19)8-10-15/h6-12H,4-5H2,1-3H3.
What are the key properties of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 397.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 1322449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).