N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide

C15H15F3N2OS — CID 87480063

IUPACN-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC(C)SNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C15H15F3N2OS/c1-3-9(2)22-20-14(21)11-6-10-4-5-12(15(16,17)18)7-13(10)19-8-11/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyYQSZZYMILIAWBX-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.43
Rot. Bonds4

About N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide

N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 87480063) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID87480063
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC NameN-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC(C)SNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C15H15F3N2OS/c1-3-9(2)22-20-14(21)11-6-10-4-5-12(15(16,17)18)7-13(10)19-8-11/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyYQSZZYMILIAWBX-UHFFFAOYSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 87480063) is N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is CCC(C)SNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1.
What is the InChIKey of N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is YQSZZYMILIAWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-3-9(2)22-20-14(21)11-6-10-4-5-12(15(16,17)18)7-13(10)19-8-11/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide?
N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 87480063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).