methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate

C17H16ClNO5S — CID 17225120

IUPACmethyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO5S/c1-24-17(21)13-4-8-15(9-5-13)19-16(20)11-25(22,23)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyXRTFALUGNRPIRR-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate

methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate (PubChem CID 17225120) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
PubChem CID17225120
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO5S/c1-24-17(21)13-4-8-15(9-5-13)19-16(20)11-25(22,23)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyXRTFALUGNRPIRR-UHFFFAOYSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731169
4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731188
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
CID 109021898
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7750430
2-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 17225278
N-(4-ethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]acetamide
CID 7731180
2-[(4-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)acetamide
CID 17225063
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate (CID 17225120) is methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate?
The InChIKey is XRTFALUGNRPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-24-17(21)13-4-8-15(9-5-13)19-16(20)11-25(22,23)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate has a molecular weight of 381.84 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate is sourced from PubChem (CID 17225120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).