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

C16H15BrClNO4S — CID 50890766

IUPAC4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21)
InChIKeyMCUDNPMTYGGFHD-UHFFFAOYSA-N
MW432.72 g/mol
LogP4.16
Rot. Bonds7

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

4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid (PubChem CID 50890766) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
PubChem CID50890766
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21)
InChIKeyMCUDNPMTYGGFHD-UHFFFAOYSA-N
XLogP4.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.16
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-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid (CID 50890766) is 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid is O=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid?
The InChIKey is MCUDNPMTYGGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21).
What are the key properties of 4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid?
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid has a molecular weight of 432.72 g/mol, XLogP of 4.16, 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-chlorophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50890766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).