N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide

C19H16BrF3N2O3S — CID 67127324

IUPACN-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(CC(F)(F)F)cc(Br)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H16BrF3N2O3S/c1-28-18-12(9-19(21,22)23)8-16(20)17-15(18)7-13(10-24-17)11-3-5-14(6-4-11)25-29(2,26)27/h3-8,10,25H,9H2,1-2H3
InChIKeyNHCSMONWABMEEB-UHFFFAOYSA-N
MW489.31 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide

N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide (PubChem CID 67127324) has the molecular formula C19H16BrF3N2O3S and a molecular weight of 489.31 g/mol. Its IUPAC name is N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide
PubChem CID67127324
Molecular FormulaC19H16BrF3N2O3S
Molecular Weight489.31 g/mol
Exact Mass488.00
IUPAC NameN-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(CC(F)(F)F)cc(Br)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H16BrF3N2O3S/c1-28-18-12(9-19(21,22)23)8-16(20)17-15(18)7-13(10-24-17)11-3-5-14(6-4-11)25-29(2,26)27/h3-8,10,25H,9H2,1-2H3
InChIKeyNHCSMONWABMEEB-UHFFFAOYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
CID 58536779
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanesulfonamide
CID 61063335
N-[4-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]methanesulfonamide
CID 71038038
2-amino-5-[4-(methanesulfonamido)phenyl]pyridine-3-carboxamide
CID 126674978
N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide
CID 21111006
N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 68779075
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435
N-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 11232768
N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
CID 170985002
N-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]methanesulfonamide
CID 39814969
N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 76619026
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide (CID 67127324) is N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide is COc1c(CC(F)(F)F)cc(Br)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12.
What is the InChIKey of N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide?
The InChIKey is NHCSMONWABMEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3S/c1-28-18-12(9-19(21,22)23)8-16(20)17-15(18)7-13(10-24-17)11-3-5-14(6-4-11)25-29(2,26)27/h3-8,10,25H,9H2,1-2H3.
What are the key properties of N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide?
N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide has a molecular weight of 489.31 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).