[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C22H27ClN2O5S — CID 16521886

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccccc2C)ccc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-5-25(6-2)31(28,29)20-13-17(11-12-19(20)23)22(27)30-15-21(26)24(4)14-18-10-8-7-9-16(18)3/h7-13H,5-6,14-15H2,1-4H3
InChIKeyMYXGHVCWXOXOPA-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.49
Rot. Bonds9

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 16521886) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID16521886
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccccc2C)ccc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-5-25(6-2)31(28,29)20-13-17(11-12-19(20)23)22(27)30-15-21(26)24(4)14-18-10-8-7-9-16(18)3/h7-13H,5-6,14-15H2,1-4H3
InChIKeyMYXGHVCWXOXOPA-UHFFFAOYSA-N
XLogP3.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(diethylsulfamoyl)-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 34940830
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398744
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727298
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 16521886) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccccc2C)ccc1Cl.
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is MYXGHVCWXOXOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-5-25(6-2)31(28,29)20-13-17(11-12-19(20)23)22(27)30-15-21(26)24(4)14-18-10-8-7-9-16(18)3/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 466.99 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 16521886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).