N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide

C21H21F3N2O3S — CID 90845418

IUPACN-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(Cn2c(=O)cc(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C21H21F3N2O3S/c1-2-3-12-25-30(28,29)16-10-8-15(9-11-16)14-26-19-7-5-4-6-17(19)18(13-20(26)27)21(22,23)24/h4-11,13,25H,2-3,12,14H2,1H3
InChIKeyDPNNPSBWWPCZOP-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.15
Rot. Bonds7

About N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide

N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide (PubChem CID 90845418) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide
PubChem CID90845418
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC NameN-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(Cn2c(=O)cc(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C21H21F3N2O3S/c1-2-3-12-25-30(28,29)16-10-8-15(9-11-16)14-26-19-7-5-4-6-17(19)18(13-20(26)27)21(22,23)24/h4-11,13,25H,2-3,12,14H2,1H3
InChIKeyDPNNPSBWWPCZOP-UHFFFAOYSA-N
XLogP4.15
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide (CID 90845418) is N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(Cn2c(=O)cc(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide?
The InChIKey is DPNNPSBWWPCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-2-3-12-25-30(28,29)16-10-8-15(9-11-16)14-26-19-7-5-4-6-17(19)18(13-20(26)27)21(22,23)24/h4-11,13,25H,2-3,12,14H2,1H3.
What are the key properties of N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide?
N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[2-oxo-4-(trifluoromethyl)quinolin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 90845418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).