2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride

C15H11Cl3FNO3S — CID 50890421

IUPAC2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3FNO3S/c1-9(15(18)21)20(11-4-2-3-10(19)7-11)24(22,23)12-5-6-13(16)14(17)8-12/h2-9H,1H3
InChIKeyBXWANSHTEXHPRT-UHFFFAOYSA-N
MW410.68 g/mol
LogP4.48
Rot. Bonds5

About 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride

2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride (PubChem CID 50890421) has the molecular formula C15H11Cl3FNO3S and a molecular weight of 410.68 g/mol. Its IUPAC name is 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
PubChem CID50890421
Molecular FormulaC15H11Cl3FNO3S
Molecular Weight410.68 g/mol
Exact Mass408.95
IUPAC Name2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3FNO3S/c1-9(15(18)21)20(11-4-2-3-10(19)7-11)24(22,23)12-5-6-13(16)14(17)8-12/h2-9H,1H3
InChIKeyBXWANSHTEXHPRT-UHFFFAOYSA-N
XLogP4.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.68
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
CID 50893138
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
CID 50890108
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
N-(3,4-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662529
2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
CID 50894161
2-(N-(2,5-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoyl chloride
CID 50890674
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(N-(2,5-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50889608

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride?
The IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride (CID 50890421) is 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride is CC(C(=O)Cl)N(c1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride?
The InChIKey is BXWANSHTEXHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3FNO3S/c1-9(15(18)21)20(11-4-2-3-10(19)7-11)24(22,23)12-5-6-13(16)14(17)8-12/h2-9H,1H3.
What are the key properties of 2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride?
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride has a molecular weight of 410.68 g/mol, XLogP of 4.48, 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-3-fluoroanilino)propanoyl chloride is sourced from PubChem (CID 50890421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).