[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C22H25Cl2NO5S — CID 46544595

IUPAC[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCCC(CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2NO5S/c1-3-5-17(19-9-8-18(23)11-20(19)24)12-25-21(26)13-30-22(27)16-7-4-6-15(10-16)14-31(2,28)29/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,25,26)
InChIKeyVMQLWZSCPINZHC-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.39
Rot. Bonds10

About [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 46544595) has the molecular formula C22H25Cl2NO5S and a molecular weight of 486.42 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID46544595
Molecular FormulaC22H25Cl2NO5S
Molecular Weight486.42 g/mol
Exact Mass485.08
IUPAC Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCCCC(CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2NO5S/c1-3-5-17(19-9-8-18(23)11-20(19)24)12-25-21(26)13-30-22(27)16-7-4-6-15(10-16)14-31(2,28)29/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,25,26)
InChIKeyVMQLWZSCPINZHC-UHFFFAOYSA-N
XLogP4.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 46545396
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3983189
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
CID 8836869
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519381

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 46544595) is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CCCC(CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is VMQLWZSCPINZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO5S/c1-3-5-17(19-9-8-18(23)11-20(19)24)12-25-21(26)13-30-22(27)16-7-4-6-15(10-16)14-31(2,28)29/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 486.42 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 46544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).