3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid

C24H25NO7S2 — CID 162418962

IUPAC3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H25NO7S2/c1-17-3-11-22(12-4-17)33(28,29)25-20(16-24(26)27)15-19-7-9-21(10-8-19)32-34(30,31)23-13-5-18(2)6-14-23/h3-14,20,25H,15-16H2,1-2H3,(H,26,27)
InChIKeyQIDOEDQDEIQTFW-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.44
Rot. Bonds10

About 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid

3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid (PubChem CID 162418962) has the molecular formula C24H25NO7S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
PubChem CID162418962
Molecular FormulaC24H25NO7S2
Molecular Weight503.60 g/mol
Exact Mass503.11
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H25NO7S2/c1-17-3-11-22(12-4-17)33(28,29)25-20(16-24(26)27)15-19-7-9-21(10-8-19)32-34(30,31)23-13-5-18(2)6-14-23/h3-14,20,25H,15-16H2,1-2H3,(H,26,27)
InChIKeyQIDOEDQDEIQTFW-UHFFFAOYSA-N
XLogP3.44
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid (CID 162418962) is 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid?
The InChIKey is QIDOEDQDEIQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S2/c1-17-3-11-22(12-4-17)33(28,29)25-20(16-24(26)27)15-19-7-9-21(10-8-19)32-34(30,31)23-13-5-18(2)6-14-23/h3-14,20,25H,15-16H2,1-2H3,(H,26,27).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid?
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid has a molecular weight of 503.60 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid is sourced from PubChem (CID 162418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).