4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid

C17H18BrNO4S — CID 50890687

IUPAC4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-4-10-16(11-5-13)24(22,23)19(12-2-3-17(20)21)15-8-6-14(18)7-9-15/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyWIUXYMNLVIXYPC-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.82
Rot. Bonds7

About 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid

4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid (PubChem CID 50890687) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
PubChem CID50890687
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-4-10-16(11-5-13)24(22,23)19(12-2-3-17(20)21)15-8-6-14(18)7-9-15/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyWIUXYMNLVIXYPC-UHFFFAOYSA-N
XLogP3.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid (CID 50890687) is 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The InChIKey is WIUXYMNLVIXYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13-4-10-16(11-5-13)24(22,23)19(12-2-3-17(20)21)15-8-6-14(18)7-9-15/h4-11H,2-3,12H2,1H3,(H,20,21).
What are the key properties of 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid has a molecular weight of 412.31 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50890687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).