[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate

C29H33N3O6S — CID 25039319

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)Nc3ccc(NC(C)=O)cc3)ccc2C)cc1
InChIInChI=1S/C29H33N3O6S/c1-5-6-7-22-9-12-26(13-10-22)32-39(36,37)27-18-23(11-8-19(27)2)29(35)38-20(3)28(34)31-25-16-14-24(15-17-25)30-21(4)33/h8-18,20,32H,5-7H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyQNNQVVRSXWZRHR-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.28
Rot. Bonds11

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 25039319) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID25039319
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)Nc3ccc(NC(C)=O)cc3)ccc2C)cc1
InChIInChI=1S/C29H33N3O6S/c1-5-6-7-22-9-12-26(13-10-22)32-39(36,37)27-18-23(11-8-19(27)2)29(35)38-20(3)28(34)31-25-16-14-24(15-17-25)30-21(4)33/h8-18,20,32H,5-7H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyQNNQVVRSXWZRHR-UHFFFAOYSA-N
XLogP5.28
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
CID 29375618
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2409409
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25049438
N-(2-aminoethyl)-3-[(4-butylphenyl)sulfamoyl]-4-methylbenzamide
CID 119384310
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2404618
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1022025

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate (CID 25039319) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate is CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)Nc3ccc(NC(C)=O)cc3)ccc2C)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is QNNQVVRSXWZRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-5-6-7-22-9-12-26(13-10-22)32-39(36,37)27-18-23(11-8-19(27)2)29(35)38-20(3)28(34)31-25-16-14-24(15-17-25)30-21(4)33/h8-18,20,32H,5-7H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 551.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 25039319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).