[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C19H20ClNO5S — CID 7849856

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-4-9-16(27(3,24)25)10-17(13)19(23)26-12-18(22)21(2)11-14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyXNGUTTWHDPSUTB-UHFFFAOYSA-N
MW409.89 g/mol
LogP2.87
Rot. Bonds6

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849856) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849856
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-4-9-16(27(3,24)25)10-17(13)19(23)26-12-18(22)21(2)11-14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyXNGUTTWHDPSUTB-UHFFFAOYSA-N
XLogP2.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55373466
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033076
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27861266
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983952
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611441
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849856) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is XNGUTTWHDPSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13-4-9-16(27(3,24)25)10-17(13)19(23)26-12-18(22)21(2)11-14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).