[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

C22H21N3O6S2 — CID 4278695

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-14(21(27)24-17-11-9-16(10-12-17)23-15(2)26)31-22(28)18-6-3-4-7-19(18)25-33(29,30)20-8-5-13-32-20/h3-14,25H,1-2H3,(H,23,26)(H,24,27)
InChIKeyYKYDMBIPDRBPLF-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.69
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4278695) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4278695
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-14(21(27)24-17-11-9-16(10-12-17)23-15(2)26)31-22(28)18-6-3-4-7-19(18)25-33(29,30)20-8-5-13-32-20/h3-14,25H,1-2H3,(H,23,26)(H,24,27)
InChIKeyYKYDMBIPDRBPLF-UHFFFAOYSA-N
XLogP3.69
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
N-(2-methoxyphenyl)-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2329070
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
2-{[4-(Morpholine-4-sulfonyl)-thiophene-2-carbonyl]-amino}-benzoic acid
CID 3146253
Ethyl 3-{[3-(thien-2-ylsulfonyl)propanoyl]amino}benzoate
CID 3241004
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester
CID 3540946

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 4278695) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is YKYDMBIPDRBPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-14(21(27)24-17-11-9-16(10-12-17)23-15(2)26)31-22(28)18-6-3-4-7-19(18)25-33(29,30)20-8-5-13-32-20/h3-14,25H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 487.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4278695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).