2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid

C15H12BrCl2NO4S — CID 50892386

IUPAC2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(13-4-2-3-12(17)14(13)18)24(22,23)11-7-5-10(16)6-8-11/h2-9H,1H3,(H,20,21)
InChIKeyVMXWBJJJBQNSOB-UHFFFAOYSA-N
MW453.14 g/mol
LogP4.42
Rot. Bonds5

About 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid

2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid (PubChem CID 50892386) has the molecular formula C15H12BrCl2NO4S and a molecular weight of 453.14 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
PubChem CID50892386
Molecular FormulaC15H12BrCl2NO4S
Molecular Weight453.14 g/mol
Exact Mass450.90
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(13-4-2-3-12(17)14(13)18)24(22,23)11-7-5-10(16)6-8-11/h2-9H,1H3,(H,20,21)
InChIKeyVMXWBJJJBQNSOB-UHFFFAOYSA-N
XLogP4.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(2,3-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50892237
2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890457
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
4-bromo-N-(2,3-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892385
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(N-(4-acetamidophenyl)sulfonyl-2-chloroanilino)propanoyl chloride
CID 50889097
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
CID 50894183
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
CID 50890108
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid (CID 50892386) is 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid is CC(C(=O)O)N(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid?
The InChIKey is VMXWBJJJBQNSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(13-4-2-3-12(17)14(13)18)24(22,23)11-7-5-10(16)6-8-11/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid?
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid has a molecular weight of 453.14 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid is sourced from PubChem (CID 50892386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).