8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid

C26H32N2O4S — CID 10367365

IUPAC8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc2ccccc2c1)CCCc1cccnc1
InChIInChI=1S/C26H32N2O4S/c29-26(30)16-13-21(8-5-9-22-10-6-17-27-20-22)7-3-4-18-28-33(31,32)25-15-14-23-11-1-2-12-24(23)19-25/h1-2,6,10-12,14-15,17,19-21,28H,3-5,7-9,13,16,18H2,(H,29,30)
InChIKeyJPHQOWRMODKXHU-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.19
Rot. Bonds14

About 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid

8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10367365) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10367365
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc2ccccc2c1)CCCc1cccnc1
InChIInChI=1S/C26H32N2O4S/c29-26(30)16-13-21(8-5-9-22-10-6-17-27-20-22)7-3-4-18-28-33(31,32)25-15-14-23-11-1-2-12-24(23)19-25/h1-2,6,10-12,14-15,17,19-21,28H,3-5,7-9,13,16,18H2,(H,29,30)
InChIKeyJPHQOWRMODKXHU-UHFFFAOYSA-N
XLogP5.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.19
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-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10367365) is 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid is O=C(O)CCC(CCCCNS(=O)(=O)c1ccc2ccccc2c1)CCCc1cccnc1.
What is the InChIKey of 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is JPHQOWRMODKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c29-26(30)16-13-21(8-5-9-22-10-6-17-27-20-22)7-3-4-18-28-33(31,32)25-15-14-23-11-1-2-12-24(23)19-25/h1-2,6,10-12,14-15,17,19-21,28H,3-5,7-9,13,16,18H2,(H,29,30).
What are the key properties of 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid?
8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 468.62 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(naphthalen-2-ylsulfonylamino)-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10367365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).