[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C23H22N2O6S2 — CID 30036270

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)s1
InChIInChI=1S/C23H22N2O6S2/c1-15-3-7-18(8-4-15)25-33(29,30)20-10-5-17(6-11-20)23(28)31-14-21(27)22-12-9-19(32-22)13-24-16(2)26/h3-12,25H,13-14H2,1-2H3,(H,24,26)
InChIKeyGXTBTNWDKGXMAX-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.53
Rot. Bonds9

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 30036270) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID30036270
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)s1
InChIInChI=1S/C23H22N2O6S2/c1-15-3-7-18(8-4-15)25-33(29,30)20-10-5-17(6-11-20)23(28)31-14-21(27)22-12-9-19(32-22)13-24-16(2)26/h3-12,25H,13-14H2,1-2H3,(H,24,26)
InChIKeyGXTBTNWDKGXMAX-UHFFFAOYSA-N
XLogP3.53
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
ethyl 4-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]benzoate
CID 16553849
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
N-[[5-[(4-methylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553822
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 18202847
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572280
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 19132510

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 30036270) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is GXTBTNWDKGXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-15-3-7-18(8-4-15)25-33(29,30)20-10-5-17(6-11-20)23(28)31-14-21(27)22-12-9-19(32-22)13-24-16(2)26/h3-12,25H,13-14H2,1-2H3,(H,24,26).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 486.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 30036270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).