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

C23H32N2O6S2 — CID 10391135

IUPAC8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O6S2/c1-32(28,29)21-11-13-22(14-12-21)33(30,31)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
InChIKeyOAXBBGNNHAZHGP-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.44
Rot. Bonds15

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

8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10391135) has the molecular formula C23H32N2O6S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10391135
Molecular FormulaC23H32N2O6S2
Molecular Weight496.65 g/mol
Exact Mass496.17
IUPAC Name8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O6S2/c1-32(28,29)21-11-13-22(14-12-21)33(30,31)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
InChIKeyOAXBBGNNHAZHGP-UHFFFAOYSA-N
XLogP3.44
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10391135) is 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is CS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1.
What is the InChIKey of 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is OAXBBGNNHAZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S2/c1-32(28,29)21-11-13-22(14-12-21)33(30,31)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27).
What are the key properties of 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 496.65 g/mol, XLogP of 3.44, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylsulfonylphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10391135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).