[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

C27H29N3O6S — CID 2404618

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1C
InChIInChI=1S/C27H29N3O6S/c1-5-30(24-9-7-6-8-10-24)37(34,35)25-17-21(12-11-18(25)2)27(33)36-19(3)26(32)29-23-15-13-22(14-16-23)28-20(4)31/h6-17,19H,5H2,1-4H3,(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyYOALFHAHQDREFZ-IBGZPJMESA-N
MW523.61 g/mol
LogP4.35
Rot. Bonds9

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 2404618) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
PubChem CID2404618
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1C
InChIInChI=1S/C27H29N3O6S/c1-5-30(24-9-7-6-8-10-24)37(34,35)25-17-21(12-11-18(25)2)27(33)36-19(3)26(32)29-23-15-13-22(14-16-23)28-20(4)31/h6-17,19H,5H2,1-4H3,(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyYOALFHAHQDREFZ-IBGZPJMESA-N
XLogP4.35
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate with MolForge

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609316
[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
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[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
CID 29375618
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25039319
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (CID 2404618) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1C.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is YOALFHAHQDREFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-5-30(24-9-7-6-8-10-24)37(34,35)25-17-21(12-11-18(25)2)27(33)36-19(3)26(32)29-23-15-13-22(14-16-23)28-20(4)31/h6-17,19H,5H2,1-4H3,(H,28,31)(H,29,32)/t19-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 523.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 2404618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).