8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid

C23H32N2O4S — CID 10432964

IUPAC8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O4S/c1-19-10-13-22(14-11-19)30(28,29)25-17-3-2-6-20(12-15-23(26)27)7-4-8-21-9-5-16-24-18-21/h5,9-11,13-14,16,18,20,25H,2-4,6-8,12,15,17H2,1H3,(H,26,27)
InChIKeyYCTQSHYLYBXRHR-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.34
Rot. Bonds14

About 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid

8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10432964) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10432964
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O4S/c1-19-10-13-22(14-11-19)30(28,29)25-17-3-2-6-20(12-15-23(26)27)7-4-8-21-9-5-16-24-18-21/h5,9-11,13-14,16,18,20,25H,2-4,6-8,12,15,17H2,1H3,(H,26,27)
InChIKeyYCTQSHYLYBXRHR-UHFFFAOYSA-N
XLogP4.34
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.34
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 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10432964) is 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is Cc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1.
What is the InChIKey of 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is YCTQSHYLYBXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-19-10-13-22(14-11-19)30(28,29)25-17-3-2-6-20(12-15-23(26)27)7-4-8-21-9-5-16-24-18-21/h5,9-11,13-14,16,18,20,25H,2-4,6-8,12,15,17H2,1H3,(H,26,27).
What are the key properties of 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 432.59 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10432964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).