8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid

C24H33ClN2O4S — CID 10050856

IUPAC8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCC(C)(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O
InChIInChI=1S/C24H33ClN2O4S/c1-24(2,23(28)29)17-19(8-5-9-20-10-6-15-26-18-20)7-3-4-16-27-32(30,31)22-13-11-21(25)12-14-22/h6,10-15,18-19,27H,3-5,7-9,16-17H2,1-2H3,(H,28,29)
InChIKeyOAJJFMYYSWJNDD-UHFFFAOYSA-N
MW481.06 g/mol
LogP5.32
Rot. Bonds14

About 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid

8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10050856) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10050856
Molecular FormulaC24H33ClN2O4S
Molecular Weight481.06 g/mol
Exact Mass480.18
IUPAC Name8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCC(C)(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O
InChIInChI=1S/C24H33ClN2O4S/c1-24(2,23(28)29)17-19(8-5-9-20-10-6-15-26-18-20)7-3-4-16-27-32(30,31)22-13-11-21(25)12-14-22/h6,10-15,18-19,27H,3-5,7-9,16-17H2,1-2H3,(H,28,29)
InChIKeyOAJJFMYYSWJNDD-UHFFFAOYSA-N
XLogP5.32
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid with MolForge

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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
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
3-[6-(4-Chloro-benzenesulfonylamino)-2-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-propionic acid
CID 44278387

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10050856) is 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid is CC(C)(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O.
What is the InChIKey of 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is OAJJFMYYSWJNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O4S/c1-24(2,23(28)29)17-19(8-5-9-20-10-6-15-26-18-20)7-3-4-16-27-32(30,31)22-13-11-21(25)12-14-22/h6,10-15,18-19,27H,3-5,7-9,16-17H2,1-2H3,(H,28,29).
What are the key properties of 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid?
8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 481.06 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfonylamino]-2,2-dimethyl-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10050856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).