7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid

C20H21F4NO4S — CID 139616889

IUPAC7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCC(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H21F4NO4S/c21-15-12-10-14(11-13-15)17(7-2-1-3-9-19(26)27)25-30(28,29)18-8-5-4-6-16(18)20(22,23)24/h4-6,8,10-13,17,25H,1-3,7,9H2,(H,26,27)
InChIKeyBZRQAKUGELXOTC-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.90
Rot. Bonds10

About 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid

7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid (PubChem CID 139616889) has the molecular formula C20H21F4NO4S and a molecular weight of 447.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid
PubChem CID139616889
Molecular FormulaC20H21F4NO4S
Molecular Weight447.45 g/mol
Exact Mass447.11
IUPAC Name7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCC(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H21F4NO4S/c21-15-12-10-14(11-13-15)17(7-2-1-3-9-19(26)27)25-30(28,29)18-8-5-4-6-16(18)20(22,23)24/h4-6,8,10-13,17,25H,1-3,7,9H2,(H,26,27)
InChIKeyBZRQAKUGELXOTC-UHFFFAOYSA-N
XLogP4.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
CID 139616892
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
N-[1-(4-methylphenyl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43001318
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43021402
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-(4-fluorophenyl)butanoic acid
CID 110671710
8-[(4-chlorophenyl)sulfonylamino]-8-(3-fluorophenyl)octanoic acid
CID 139616948
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid (CID 139616889) is 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid is O=C(O)CCCCCC(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid?
The InChIKey is BZRQAKUGELXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO4S/c21-15-12-10-14(11-13-15)17(7-2-1-3-9-19(26)27)25-30(28,29)18-8-5-4-6-16(18)20(22,23)24/h4-6,8,10-13,17,25H,1-3,7,9H2,(H,26,27).
What are the key properties of 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid?
7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid has a molecular weight of 447.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid is sourced from PubChem (CID 139616889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).