4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide

C25H20F3N3O5S — CID 10119294

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C25H20F3N3O5S/c1-36-17-10-12-18(13-11-17)37(34,35)31(15-16-6-3-2-4-7-16)23-19-8-5-9-21(25(26,27)28)22(19)29-14-20(23)24(32)30-33/h2-14,33H,15H2,1H3,(H,30,32)
InChIKeyAXTUTMYETKQSJS-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.78
Rot. Bonds7

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 10119294) has the molecular formula C25H20F3N3O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID10119294
Molecular FormulaC25H20F3N3O5S
Molecular Weight531.51 g/mol
Exact Mass531.11
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C25H20F3N3O5S/c1-36-17-10-12-18(13-11-17)37(34,35)31(15-16-6-3-2-4-7-16)23-19-8-5-9-21(25(26,27)28)22(19)29-14-20(23)24(32)30-33/h2-14,33H,15H2,1H3,(H,30,32)
InChIKeyAXTUTMYETKQSJS-UHFFFAOYSA-N
XLogP4.78
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide (CID 10119294) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is AXTUTMYETKQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5S/c1-36-17-10-12-18(13-11-17)37(34,35)31(15-16-6-3-2-4-7-16)23-19-8-5-9-21(25(26,27)28)22(19)29-14-20(23)24(32)30-33/h2-14,33H,15H2,1H3,(H,30,32).
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 10119294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).