(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate

C18H20ClNO4S — CID 1381664

IUPAC(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C18H20ClNO4S/c1-4-20(5-2)25(22,23)17-12-14(7-6-13(17)3)18(21)24-16-10-8-15(19)9-11-16/h6-12H,4-5H2,1-3H3
InChIKeyOMUDTJARAZHHHF-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.90
Rot. Bonds6

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

(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 1381664) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID1381664
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C18H20ClNO4S/c1-4-20(5-2)25(22,23)17-12-14(7-6-13(17)3)18(21)24-16-10-8-15(19)9-11-16/h6-12H,4-5H2,1-3H3
InChIKeyOMUDTJARAZHHHF-UHFFFAOYSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.90
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

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
N-[(4-chlorophenyl)methyl]-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 27773808
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764
5-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26657357
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
N-(4-chloro-2-fluorophenyl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 26409898
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 47085073

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate (CID 1381664) is (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1C.
What is the InChIKey of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is OMUDTJARAZHHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-4-20(5-2)25(22,23)17-12-14(7-6-13(17)3)18(21)24-16-10-8-15(19)9-11-16/h6-12H,4-5H2,1-3H3.
What are the key properties of (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 381.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 1381664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).