[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C18H18ClNO5S — CID 2339654

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-13-3-5-14(6-4-13)17(21)12-25-18(22)11-20(2)26(23,24)16-9-7-15(19)8-10-16/h3-10H,11-12H2,1-2H3
InChIKeyKHFQFOHQYGSURB-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.70
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2339654) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2339654
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-13-3-5-14(6-4-13)17(21)12-25-18(22)11-20(2)26(23,24)16-9-7-15(19)8-10-16/h3-10H,11-12H2,1-2H3
InChIKeyKHFQFOHQYGSURB-UHFFFAOYSA-N
XLogP2.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169614
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-(4-chlorophenyl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943217
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8606228
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3833491
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 40778693
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169781

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2339654) is [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is Cc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is KHFQFOHQYGSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-13-3-5-14(6-4-13)17(21)12-25-18(22)11-20(2)26(23,24)16-9-7-15(19)8-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 395.86 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).