methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate

C26H29FN2O4S — CID 14986692

IUPACmethyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
SMILESCOC(=O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H29FN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3
InChIKeyWCCVZJMZPMAINA-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.07
Rot. Bonds12

About methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate

methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate (PubChem CID 14986692) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate.

Molecular Properties

Compound Namemethyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
PubChem CID14986692
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Namemethyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
SMILESCOC(=O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H29FN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3
InChIKeyWCCVZJMZPMAINA-UHFFFAOYSA-N
XLogP5.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The IUPAC name of methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate (CID 14986692) is methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate.
What is the SMILES notation for methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The canonical SMILES for methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate is COC(=O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The InChIKey is WCCVZJMZPMAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3.
What are the key properties of methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate has a molecular weight of 484.59 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate is sourced from PubChem (CID 14986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).