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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Related Compounds

Cgs 22652
CID 131717
Samixogrel
CID 6436053
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10050856
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
[5-(4-Chloro-benzenesulfonylamino)-1-(3-pyridin-3-yl-propyl)-pentylsulfanyl]-acetic acid
CID 11754506
3-[6-(4-Chloro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-propionic acid
CID 19003197
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
CID 23673433

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).