8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid

C20H25FN2O4S — CID 19874790

IUPAC8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
SMILESO=C(O)CCCCC(CCNS(=O)(=O)c1ccc(F)cc1)Cc1cccnc1
InChIInChI=1S/C20H25FN2O4S/c21-18-7-9-19(10-8-18)28(26,27)23-13-11-16(4-1-2-6-20(24)25)14-17-5-3-12-22-15-17/h3,5,7-10,12,15-16,23H,1-2,4,6,11,13-14H2,(H,24,25)
InChIKeyKBNNNAYNADFTRZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.39
Rot. Bonds12

About 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid

8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid (PubChem CID 19874790) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
PubChem CID19874790
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
SMILESO=C(O)CCCCC(CCNS(=O)(=O)c1ccc(F)cc1)Cc1cccnc1
InChIInChI=1S/C20H25FN2O4S/c21-18-7-9-19(10-8-18)28(26,27)23-13-11-16(4-1-2-6-20(24)25)14-17-5-3-12-22-15-17/h3,5,7-10,12,15-16,23H,1-2,4,6,11,13-14H2,(H,24,25)
InChIKeyKBNNNAYNADFTRZ-UHFFFAOYSA-N
XLogP3.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.39
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

3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid
CID 19874797
8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid
CID 54475014
6-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
CID 15713286
8-[(4-fluorophenyl)sulfonylamino]-4-(3-imidazol-1-ylpropyl)octanoic acid
CID 19874702
2-[(4-fluorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 112993090
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 90011717
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid?
The IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid (CID 19874790) is 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid?
The canonical SMILES for 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid is O=C(O)CCCCC(CCNS(=O)(=O)c1ccc(F)cc1)Cc1cccnc1.
What is the InChIKey of 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid?
The InChIKey is KBNNNAYNADFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c21-18-7-9-19(10-8-18)28(26,27)23-13-11-16(4-1-2-6-20(24)25)14-17-5-3-12-22-15-17/h3,5,7-10,12,15-16,23H,1-2,4,6,11,13-14H2,(H,24,25).
What are the key properties of 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid?
8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid has a molecular weight of 408.50 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid is sourced from PubChem (CID 19874790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).