8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid

C21H23ClF3NO4S — CID 139616892

IUPAC8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
SMILESO=C(O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3NO4S/c22-17-11-13-18(14-12-17)31(29,30)26-19(5-3-1-2-4-6-20(27)28)15-7-9-16(10-8-15)21(23,24)25/h7-14,19,26H,1-6H2,(H,27,28)
InChIKeyYAGXCZYGWMDURO-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.80
Rot. Bonds11

About 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid

8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid (PubChem CID 139616892) has the molecular formula C21H23ClF3NO4S and a molecular weight of 477.93 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
PubChem CID139616892
Molecular FormulaC21H23ClF3NO4S
Molecular Weight477.93 g/mol
Exact Mass477.10
IUPAC Name8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
SMILESO=C(O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3NO4S/c22-17-11-13-18(14-12-17)31(29,30)26-19(5-3-1-2-4-6-20(27)28)15-7-9-16(10-8-15)21(23,24)25/h7-14,19,26H,1-6H2,(H,27,28)
InChIKeyYAGXCZYGWMDURO-UHFFFAOYSA-N
XLogP5.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.80
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

4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
8-[(4-chlorophenyl)sulfonylamino]-8-(3-fluorophenyl)octanoic acid
CID 139616948
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid
CID 139616889
4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid
CID 67579336
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
CID 139616929
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682796
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-cyclohexylethyl]phenyl]butanoic acid
CID 10790279
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid?
The IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid (CID 139616892) is 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid?
The canonical SMILES for 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid is O=C(O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid?
The InChIKey is YAGXCZYGWMDURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO4S/c22-17-11-13-18(14-12-17)31(29,30)26-19(5-3-1-2-4-6-20(27)28)15-7-9-16(10-8-15)21(23,24)25/h7-14,19,26H,1-6H2,(H,27,28).
What are the key properties of 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid?
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid has a molecular weight of 477.93 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid is sourced from PubChem (CID 139616892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).