N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide

C26H25FN2O4S — CID 146525058

IUPACN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-n2cc(C)c(=O)c3ccccc32)c1
InChIInChI=1S/C26H25FN2O4S/c1-5-34(31,32)28-20-10-11-24(33-26-16(2)12-19(27)13-17(26)3)23(14-20)29-15-18(4)25(30)21-8-6-7-9-22(21)29/h6-15,28H,5H2,1-4H3
InChIKeyHQVPBYWVNPXVQM-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.61
Rot. Bonds6

About N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide (PubChem CID 146525058) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide
PubChem CID146525058
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-n2cc(C)c(=O)c3ccccc32)c1
InChIInChI=1S/C26H25FN2O4S/c1-5-34(31,32)28-20-10-11-24(33-26-16(2)12-19(27)13-17(26)3)23(14-20)29-15-18(4)25(30)21-8-6-7-9-22(21)29/h6-15,28H,5H2,1-4H3
InChIKeyHQVPBYWVNPXVQM-UHFFFAOYSA-N
XLogP5.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]acetamide
CID 146525084
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one
CID 146524981
N-[4-(2,4-difluorophenoxy)-3-(4-oxoquinolin-1-yl)phenyl]ethanesulfonamide
CID 146525100
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457801
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[2-(5-methoxy-1,2-oxazol-3-yl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457846
N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
CID 155457752
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 146575597
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
CID 146576682
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-methoxy-5-methylpyridin-4-one
CID 146576118
N-(4-fluoro-3-formylphenyl)ethanesulfonamide
CID 58259141
N-(3-fluoro-4-propan-2-yloxyphenyl)ethanesulfonamide
CID 110777486

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide (CID 146525058) is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-n2cc(C)c(=O)c3ccccc32)c1.
What is the InChIKey of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide?
The InChIKey is HQVPBYWVNPXVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-5-34(31,32)28-20-10-11-24(33-26-16(2)12-19(27)13-17(26)3)23(14-20)29-15-18(4)25(30)21-8-6-7-9-22(21)29/h6-15,28H,5H2,1-4H3.
What are the key properties of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide?
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide has a molecular weight of 480.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 146525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).