6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid

C19H23NO4S — CID 23181830

IUPAC6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCNc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-15-10-12-17(13-11-15)25(23,24)18(19(21)22)9-5-6-14-20-16-7-3-2-4-8-16/h2-4,7-8,10-13,18,20H,5-6,9,14H2,1H3,(H,21,22)
InChIKeyAUFXPRFWJUGXOW-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.50
Rot. Bonds9

About 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid

6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid (PubChem CID 23181830) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid.

Molecular Properties

Compound Name6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
PubChem CID23181830
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCNc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-15-10-12-17(13-11-15)25(23,24)18(19(21)22)9-5-6-14-20-16-7-3-2-4-8-16/h2-4,7-8,10-13,18,20H,5-6,9,14H2,1H3,(H,21,22)
InChIKeyAUFXPRFWJUGXOW-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid?
The IUPAC name of 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid (CID 23181830) is 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid.
What is the SMILES notation for 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid?
The canonical SMILES for 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid is Cc1ccc(S(=O)(=O)C(CCCCNc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid?
The InChIKey is AUFXPRFWJUGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-10-12-17(13-11-15)25(23,24)18(19(21)22)9-5-6-14-20-16-7-3-2-4-8-16/h2-4,7-8,10-13,18,20H,5-6,9,14H2,1H3,(H,21,22).
What are the key properties of 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid?
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid is sourced from PubChem (CID 23181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).