N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide

C18H12F3N3O3S — CID 22238919

IUPACN-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-17(25)23-16-6-5-13(9-14(15)16)28(26,27)24-12-3-1-11(2-4-12)7-8-22/h1-6,9-10,24H,7H2,(H,23,25)
InChIKeyQYCDFVVUUNJIFB-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.41
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide

N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide (PubChem CID 22238919) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
PubChem CID22238919
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-17(25)23-16-6-5-13(9-14(15)16)28(26,27)24-12-3-1-11(2-4-12)7-8-22/h1-6,9-10,24H,7H2,(H,23,25)
InChIKeyQYCDFVVUUNJIFB-UHFFFAOYSA-N
XLogP3.41
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
N-(2,3-dihydro-1H-inden-5-yl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11477520
N-(3-methylsulfanylphenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11318086
4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide
CID 142967295
N-[3-(difluoromethoxy)phenyl]-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11203249
N-[(5-chloro-2-fluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238869
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
6-(propan-2-ylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 10199303
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide (CID 22238919) is N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide is N#CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The InChIKey is QYCDFVVUUNJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-17(25)23-16-6-5-13(9-14(15)16)28(26,27)24-12-3-1-11(2-4-12)7-8-22/h1-6,9-10,24H,7H2,(H,23,25).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide has a molecular weight of 407.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 22238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).