8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid

C23H31ClN2O4S — CID 10073256

IUPAC8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid
SMILESO=C(O)CC(CCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCCc1cccnc1
InChIInChI=1S/C23H31ClN2O4S/c24-21-11-13-22(14-12-21)31(29,30)26-16-5-1-2-7-19(17-23(27)28)8-3-4-9-20-10-6-15-25-18-20/h6,10-15,18-19,26H,1-5,7-9,16-17H2,(H,27,28)
InChIKeyLLVGIQPXEAVYCC-UHFFFAOYSA-N
MW467.03 g/mol
LogP5.08
Rot. Bonds15

About 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid

8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid (PubChem CID 10073256) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid
PubChem CID10073256
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid
SMILESO=C(O)CC(CCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCCc1cccnc1
InChIInChI=1S/C23H31ClN2O4S/c24-21-11-13-22(14-12-21)31(29,30)26-16-5-1-2-7-19(17-23(27)28)8-3-4-9-20-10-6-15-25-18-20/h6,10-15,18-19,26H,1-5,7-9,16-17H2,(H,27,28)
InChIKeyLLVGIQPXEAVYCC-UHFFFAOYSA-N
XLogP5.08
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 55.08
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-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid?
The IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid (CID 10073256) is 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid?
The canonical SMILES for 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid is O=C(O)CC(CCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCCc1cccnc1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid?
The InChIKey is LLVGIQPXEAVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c24-21-11-13-22(14-12-21)31(29,30)26-16-5-1-2-7-19(17-23(27)28)8-3-4-9-20-10-6-15-25-18-20/h6,10-15,18-19,26H,1-5,7-9,16-17H2,(H,27,28).
What are the key properties of 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid?
8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid has a molecular weight of 467.03 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfonylamino]-3-(4-pyridin-3-ylbutyl)octanoic acid is sourced from PubChem (CID 10073256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).