N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

C26H20N4O5S — CID 129011312

IUPACN-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H20N4O5S/c1-16-3-10-21(14-24(16)30(32)33)29-25(31)12-7-19-15-27-23-11-6-18(13-22(23)26(19)29)17-4-8-20(9-5-17)28-36(2,34)35/h3-15,28H,1-2H3
InChIKeyPUWJBNVCXXCOKJ-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.79
Rot. Bonds5

About N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (PubChem CID 129011312) has the molecular formula C26H20N4O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
PubChem CID129011312
Molecular FormulaC26H20N4O5S
Molecular Weight500.54 g/mol
Exact Mass500.12
IUPAC NameN-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H20N4O5S/c1-16-3-10-21(14-24(16)30(32)33)29-25(31)12-7-19-15-27-23-11-6-18(13-22(23)26(19)29)17-4-8-20(9-5-17)28-36(2,34)35/h3-15,28H,1-2H3
InChIKeyPUWJBNVCXXCOKJ-UHFFFAOYSA-N
XLogP4.79
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
CID 155367887
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide
CID 155367891
1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
CID 58525011
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-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525059
1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525137
8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
CID 155733828
1-(4-fluorophenyl)-9-methylbenzo[h][1,6]naphthyridin-2-one
CID 118148099
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
3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
CID 146249423
N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 118346196
4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N-[1-(2-hydroxyethyl)azetidin-3-yl]benzamide
CID 134438168

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (CID 129011312) is N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The InChIKey is PUWJBNVCXXCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S/c1-16-3-10-21(14-24(16)30(32)33)29-25(31)12-7-19-15-27-23-11-6-18(13-22(23)26(19)29)17-4-8-20(9-5-17)28-36(2,34)35/h3-15,28H,1-2H3.
What are the key properties of N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide has a molecular weight of 500.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methyl-3-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129011312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).