[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

C23H22N2O5S — CID 2512361

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-17-7-9-18(10-8-17)15-24-22(26)16-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-5-3-2-4-6-20/h2-14,25H,15-16H2,1H3,(H,24,26)
InChIKeyTXGBOZZPGCPOTK-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.27
Rot. Bonds8

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (PubChem CID 2512361) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
PubChem CID2512361
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-17-7-9-18(10-8-17)15-24-22(26)16-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-5-3-2-4-6-20/h2-14,25H,15-16H2,1H3,(H,24,26)
InChIKeyTXGBOZZPGCPOTK-UHFFFAOYSA-N
XLogP3.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2512656
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511993
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (CID 2512361) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The InChIKey is TXGBOZZPGCPOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-17-7-9-18(10-8-17)15-24-22(26)16-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-5-3-2-4-6-20/h2-14,25H,15-16H2,1H3,(H,24,26).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate has a molecular weight of 438.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 2512361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).