2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride

C14H9Cl3INO3S — CID 50891231

IUPAC2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccccc1I)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl3INO3S/c15-10-6-5-9(7-11(10)16)23(21,22)19(8-14(17)20)13-4-2-1-3-12(13)18/h1-7H,8H2
InChIKeyVWKZIIMULRBFRS-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.56
Rot. Bonds5

About 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride

2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride (PubChem CID 50891231) has the molecular formula C14H9Cl3INO3S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride.

Molecular Properties

Compound Name2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride
PubChem CID50891231
Molecular FormulaC14H9Cl3INO3S
Molecular Weight504.56 g/mol
Exact Mass502.84
IUPAC Name2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride
SMILESO=C(Cl)CN(c1ccccc1I)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl3INO3S/c15-10-6-5-9(7-11(10)16)23(21,22)19(8-14(17)20)13-4-2-1-3-12(13)18/h1-7H,8H2
InChIKeyVWKZIIMULRBFRS-UHFFFAOYSA-N
XLogP4.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetyl chloride
CID 50891184
2-(2,4,5-trichloro-N-(4-fluorophenyl)sulfonylanilino)acetyl chloride
CID 50895753
3,4-dichloro-N-(2,5-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892625
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50892343
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)-N-(3-methylbutan-2-yl)acetamide
CID 42977229
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetate
CID 8705400
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetyl chloride
CID 50895334
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 2695420

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride?
The IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride (CID 50891231) is 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride.
What is the SMILES notation for 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride?
The canonical SMILES for 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride is O=C(Cl)CN(c1ccccc1I)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride?
The InChIKey is VWKZIIMULRBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3INO3S/c15-10-6-5-9(7-11(10)16)23(21,22)19(8-14(17)20)13-4-2-1-3-12(13)18/h1-7H,8H2.
What are the key properties of 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride?
2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride has a molecular weight of 504.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dichlorophenyl)sulfonyl-2-iodoanilino)acetyl chloride is sourced from PubChem (CID 50891231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).