2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride

C17H16Cl2N2O4S — CID 50889097

IUPAC2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2Cl)C(C)C(=O)Cl)cc1
InChIInChI=1S/C17H16Cl2N2O4S/c1-11(17(19)23)21(16-6-4-3-5-15(16)18)26(24,25)14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22)
InChIKeyOVOTUZNTYXUPNJ-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.65
Rot. Bonds6

About 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride

2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride (PubChem CID 50889097) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
PubChem CID50889097
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2Cl)C(C)C(=O)Cl)cc1
InChIInChI=1S/C17H16Cl2N2O4S/c1-11(17(19)23)21(16-6-4-3-5-15(16)18)26(24,25)14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22)
InChIKeyOVOTUZNTYXUPNJ-UHFFFAOYSA-N
XLogP3.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
CID 50889358
2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
CID 50889175
N-[4-[(2,3-dichlorophenyl)-methylsulfamoyl]phenyl]acetamide
CID 100500965
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetic acid
CID 50889512
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)propanoyl chloride
CID 50891492
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
CID 50892386
N-(4-acetamidophenyl)-2-(N-acetyl-2-chloroanilino)acetamide
CID 113171239
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 21371880
N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083141

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride (CID 50889097) is 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride is CC(=O)Nc1ccc(S(=O)(=O)N(c2ccccc2Cl)C(C)C(=O)Cl)cc1.
What is the InChIKey of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride?
The InChIKey is OVOTUZNTYXUPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-11(17(19)23)21(16-6-4-3-5-15(16)18)26(24,25)14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22).
What are the key properties of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride?
2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride has a molecular weight of 415.30 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride is sourced from PubChem (CID 50889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).