4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid

C25H19F3N2O5S — CID 15516307

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C25H19F3N2O5S/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32/h2-14H,15H2,1H3,(H,31,32)
InChIKeyVGJBQEQIKLWCCH-UHFFFAOYSA-N
MW516.50 g/mol
LogP5.36
Rot. Bonds7

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 15516307) has the molecular formula C25H19F3N2O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID15516307
Molecular FormulaC25H19F3N2O5S
Molecular Weight516.50 g/mol
Exact Mass516.10
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C25H19F3N2O5S/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32/h2-14H,15H2,1H3,(H,31,32)
InChIKeyVGJBQEQIKLWCCH-UHFFFAOYSA-N
XLogP5.36
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid (CID 15516307) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is VGJBQEQIKLWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5S/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32/h2-14H,15H2,1H3,(H,31,32).
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 516.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 15516307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).