N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

C28H22N4O4S — CID 155367877

IUPACN-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)c1
InChIInChI=1S/C28H22N4O4S/c1-3-26(33)30-22-5-4-6-23(16-22)32-27(34)14-10-20-17-29-25-13-9-19(15-24(25)28(20)32)18-7-11-21(12-8-18)31-37(2,35)36/h3-17,31H,1H2,2H3,(H,30,33)
InChIKeyBBPCMUWBZJCOKJ-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.70
Rot. Bonds6

About N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 155367877) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
PubChem CID155367877
Molecular FormulaC28H22N4O4S
Molecular Weight510.58 g/mol
Exact Mass510.14
IUPAC NameN-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)c1
InChIInChI=1S/C28H22N4O4S/c1-3-26(33)30-22-5-4-6-23(16-22)32-27(34)14-10-20-17-29-25-13-9-19(15-24(25)28(20)32)18-7-11-21(12-8-18)31-37(2,35)36/h3-17,31H,1H2,2H3,(H,30,33)
InChIKeyBBPCMUWBZJCOKJ-UHFFFAOYSA-N
XLogP4.70
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide
CID 155367891
N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 118346194
N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
CID 129011312
ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 160722009
N-[2-methyl-5-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 144611336
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 146935338
2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide
CID 177135470
1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525137
N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 129098449
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
CID 58524950
N-[3-[3-(methylamino)quinoxalin-6-yl]phenyl]prop-2-enamide
CID 162527697

Frequently Asked Questions

What is the IUPAC name of N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (CID 155367877) is N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)c1.
What is the InChIKey of N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is BBPCMUWBZJCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-3-26(33)30-22-5-4-6-23(16-22)32-27(34)14-10-20-17-29-25-13-9-19(15-24(25)28(20)32)18-7-11-21(12-8-18)31-37(2,35)36/h3-17,31H,1H2,2H3,(H,30,33).
What are the key properties of N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 510.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155367877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).