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

C19H22ClNO4S — CID 2546066

IUPAC(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1C
InChIInChI=1S/C19H22ClNO4S/c1-4-21(5-2)26(23,24)18-12-15(11-10-14(18)3)19(22)25-13-16-8-6-7-9-17(16)20/h6-12H,4-5,13H2,1-3H3
InChIKeyAETCTXYUZLJCPD-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.04
Rot. Bonds7

About (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate

(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2546066) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2546066
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1C
InChIInChI=1S/C19H22ClNO4S/c1-4-21(5-2)26(23,24)18-12-15(11-10-14(18)3)19(22)25-13-16-8-6-7-9-17(16)20/h6-12H,4-5,13H2,1-3H3
InChIKeyAETCTXYUZLJCPD-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
(2,4-dichlorophenyl)methyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2385677
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
(2-methylphenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 7970187
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521886
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2546066) is (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1C.
What is the InChIKey of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is AETCTXYUZLJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-21(5-2)26(23,24)18-12-15(11-10-14(18)3)19(22)25-13-16-8-6-7-9-17(16)20/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 395.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2546066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).