2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid

C16H16BrNO5S — CID 50891444

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO5S/c1-11(16(19)20)18(13-5-7-14(23-2)8-6-13)24(21,22)15-9-3-12(17)4-10-15/h3-11H,1-2H3,(H,19,20)
InChIKeyJLXSCHJWCLEUMF-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.13
Rot. Bonds6

About 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid

2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid (PubChem CID 50891444) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
PubChem CID50891444
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO5S/c1-11(16(19)20)18(13-5-7-14(23-2)8-6-13)24(21,22)15-9-3-12(17)4-10-15/h3-11H,1-2H3,(H,19,20)
InChIKeyJLXSCHJWCLEUMF-UHFFFAOYSA-N
XLogP3.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
CID 50894183
2-[(4-bromophenyl)sulfonyl-naphthalen-2-ylamino]propanoyl chloride
CID 50893823
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid (CID 50891444) is 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid is COc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid?
The InChIKey is JLXSCHJWCLEUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-11(16(19)20)18(13-5-7-14(23-2)8-6-13)24(21,22)15-9-3-12(17)4-10-15/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid?
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid has a molecular weight of 414.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid is sourced from PubChem (CID 50891444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).