[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

C24H22Cl2N2O5S — CID 2409409

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)cc1
InChIInChI=1S/C24H22Cl2N2O5S/c1-14-4-8-20(9-5-14)28-34(31,32)22-10-17(7-6-15(22)2)24(30)33-16(3)23(29)27-21-12-18(25)11-19(26)13-21/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyZFHWHBFRIFIWTC-MRXNPFEDSA-N
MW521.42 g/mol
LogP5.60
Rot. Bonds7

About [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2409409) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2409409
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)cc1
InChIInChI=1S/C24H22Cl2N2O5S/c1-14-4-8-20(9-5-14)28-34(31,32)22-10-17(7-6-15(22)2)24(30)33-16(3)23(29)27-21-12-18(25)11-19(26)13-21/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyZFHWHBFRIFIWTC-MRXNPFEDSA-N
XLogP5.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
[(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
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 5228591
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 98412961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 24530569

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 2409409) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2C)cc1.
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is ZFHWHBFRIFIWTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-14-4-8-20(9-5-14)28-34(31,32)22-10-17(7-6-15(22)2)24(30)33-16(3)23(29)27-21-12-18(25)11-19(26)13-21/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 521.42 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2409409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).