N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)

C122H134FN15O13S3 — CID 163773874

IUPACN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
SMILESC=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2F)c(-c2cc(N(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/2C25H27N3O2.C24H26FN3O3S.2C24H27N3O3S/c2*1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20;1-6-32(30,31)26-20-10-9-17(12-18-8-7-16(2)11-22(18)25)21(14-20)19-13-23(27(3)4)24(29)28(5)15-19;2*1-6-31(29,30)25-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(26(3)4)24(28)27(5)16-20/h2*6-12,14-16H,1,13H2,2-5H3,(H,26,29);6-11,13-15,26H,1,12H2,2-5H3;2*6-12,14-16,25H,1,13H2,2-5H3
InChIKeyMISNVSDOPFBBDK-UHFFFAOYSA-N
MW2133.70 g/mol
LogP20.13
Rot. Bonds33

About N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)

N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) (PubChem CID 163773874) has the molecular formula C122H134FN15O13S3 and a molecular weight of 2133.70 g/mol. Its IUPAC name is N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide).

Molecular Properties

Compound NameN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
PubChem CID163773874
Molecular FormulaC122H134FN15O13S3
Molecular Weight2133.70 g/mol
Exact Mass2131.94
IUPAC NameN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
SMILESC=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2F)c(-c2cc(N(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/2C25H27N3O2.C24H26FN3O3S.2C24H27N3O3S/c2*1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20;1-6-32(30,31)26-20-10-9-17(12-18-8-7-16(2)11-22(18)25)21(14-20)19-13-23(27(3)4)24(29)28(5)15-19;2*1-6-31(29,30)25-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(26(3)4)24(28)27(5)16-20/h2*6-12,14-16H,1,13H2,2-5H3,(H,26,29);6-11,13-15,26H,1,12H2,2-5H3;2*6-12,14-16,25H,1,13H2,2-5H3
InChIKeyMISNVSDOPFBBDK-UHFFFAOYSA-N
XLogP20.13
TPSA322.91 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.70
LogP ≤ 520.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) with MolForge

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Related Compounds

N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
CID 159321152
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-(4-methylanilino)phenyl]ethenesulfonamide
CID 146575652
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]phenyl]ethenesulfonamide
CID 163760302
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 163874635
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 163934488
N-[4-(2,6-dimethylphenoxy)-3-(7-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide;N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-7-(2-methylprop-2-enyl)-1-oxoisoquinolin-4-yl]phenyl]prop-2-enamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]ethenesulfonamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide;N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide
CID 163892059
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethenesulfonamide
CID 160859383
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 159681783

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)?
The IUPAC name of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) (CID 163773874) is N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide).
What is the SMILES notation for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)?
The canonical SMILES for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) is C=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.C=CS(=O)(=O)Nc1ccc(Cc2ccc(C)cc2F)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.
What is the InChIKey of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)?
The InChIKey is MISNVSDOPFBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27N3O2.C24H26FN3O3S.2C24H27N3O3S/c2*1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20;1-6-32(30,31)26-20-10-9-17(12-18-8-7-16(2)11-22(18)25)21(14-20)19-13-23(27(3)4)24(29)28(5)15-19;2*1-6-31(29,30)25-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(26(3)4)24(28)27(5)16-20/h2*6-12,14-16H,1,13H2,2-5H3,(H,26,29);6-11,13-15,26H,1,12H2,2-5H3;2*6-12,14-16,25H,1,13H2,2-5H3.
What are the key properties of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)?
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) has a molecular weight of 2133.70 g/mol, XLogP of 20.13, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide) is sourced from PubChem (CID 163773874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).