4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid

C16H13Cl4NO4S — CID 50892700

IUPAC4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl4NO4S/c17-10-4-6-14(13(20)8-10)21(7-1-2-16(22)23)26(24,25)15-9-11(18)3-5-12(15)19/h3-6,8-9H,1-2,7H2,(H,22,23)
InChIKeyWSFRFBJALGHXOG-UHFFFAOYSA-N
MW457.16 g/mol
LogP5.36
Rot. Bonds7

About 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid

4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid (PubChem CID 50892700) has the molecular formula C16H13Cl4NO4S and a molecular weight of 457.16 g/mol. Its IUPAC name is 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
PubChem CID50892700
Molecular FormulaC16H13Cl4NO4S
Molecular Weight457.16 g/mol
Exact Mass454.93
IUPAC Name4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl4NO4S/c17-10-4-6-14(13(20)8-10)21(7-1-2-16(22)23)26(24,25)15-9-11(18)3-5-12(15)19/h3-6,8-9H,1-2,7H2,(H,22,23)
InChIKeyWSFRFBJALGHXOG-UHFFFAOYSA-N
XLogP5.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
2-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetyl chloride
CID 50892681
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
CID 50894227
methyl 2-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetate
CID 50892663
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
CID 50892137
2-(2,4,5-trichloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetamide
CID 50895755
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
5-[carboxymethyl-(2,5-dichlorophenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894659
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
2-[2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetic acid
CID 50893609
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid (CID 50892700) is 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid is O=C(O)CCCN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid?
The InChIKey is WSFRFBJALGHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl4NO4S/c17-10-4-6-14(13(20)8-10)21(7-1-2-16(22)23)26(24,25)15-9-11(18)3-5-12(15)19/h3-6,8-9H,1-2,7H2,(H,22,23).
What are the key properties of 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid?
4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid has a molecular weight of 457.16 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).