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

C19H22ClNO5S — CID 42070012

IUPAC(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1OC
InChIInChI=1S/C19H22ClNO5S/c1-4-21(5-2)27(23,24)18-12-14(10-11-17(18)25-3)19(22)26-13-15-8-6-7-9-16(15)20/h6-12H,4-5,13H2,1-3H3
InChIKeyRDPBXQQAXURJTR-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.74
Rot. Bonds8

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

(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 42070012) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID42070012
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1OC
InChIInChI=1S/C19H22ClNO5S/c1-4-21(5-2)27(23,24)18-12-14(10-11-17(18)25-3)19(22)26-13-15-8-6-7-9-16(15)20/h6-12H,4-5,13H2,1-3H3
InChIKeyRDPBXQQAXURJTR-UHFFFAOYSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973521
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512591
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 31197087
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512597
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512585
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 42070012) is (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1OC.
What is the InChIKey of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is RDPBXQQAXURJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-4-21(5-2)27(23,24)18-12-14(10-11-17(18)25-3)19(22)26-13-15-8-6-7-9-16(15)20/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 411.91 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 42070012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).