2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid

C15H13ClINO4S — CID 50891110

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClINO4S/c1-10(15(19)20)18(13-6-4-12(17)5-7-13)23(21,22)14-8-2-11(16)3-9-14/h2-10H,1H3,(H,19,20)
InChIKeyJAJSGMUJYCLALW-UHFFFAOYSA-N
MW465.70 g/mol
LogP3.61
Rot. Bonds5

About 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid

2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid (PubChem CID 50891110) has the molecular formula C15H13ClINO4S and a molecular weight of 465.70 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
PubChem CID50891110
Molecular FormulaC15H13ClINO4S
Molecular Weight465.70 g/mol
Exact Mass464.93
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClINO4S/c1-10(15(19)20)18(13-6-4-12(17)5-7-13)23(21,22)14-8-2-11(16)3-9-14/h2-10H,1H3,(H,19,20)
InChIKeyJAJSGMUJYCLALW-UHFFFAOYSA-N
XLogP3.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891133
2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
CID 50895805
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid (CID 50891110) is 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid is CC(C(=O)O)N(c1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid?
The InChIKey is JAJSGMUJYCLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINO4S/c1-10(15(19)20)18(13-6-4-12(17)5-7-13)23(21,22)14-8-2-11(16)3-9-14/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid?
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid has a molecular weight of 465.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid is sourced from PubChem (CID 50891110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).