N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

C26H20N4O5S — CID 155367887

IUPACN-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-n1c(=O)ccc2cnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)cc3c21
InChIInChI=1S/C26H20N4O5S/c1-16-3-10-21(30(32)33)14-24(16)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
InChIKeyHCTPGYJEMSKQKB-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.79
Rot. Bonds5

About N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide

N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (PubChem CID 155367887) has the molecular formula C26H20N4O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
PubChem CID155367887
Molecular FormulaC26H20N4O5S
Molecular Weight500.54 g/mol
Exact Mass500.12
IUPAC NameN-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-n1c(=O)ccc2cnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)cc3c21
InChIInChI=1S/C26H20N4O5S/c1-16-3-10-21(30(32)33)14-24(16)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
InChIKeyHCTPGYJEMSKQKB-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide (CID 155367887) is N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is Cc1ccc([N+](=O)[O-])cc1-n1c(=O)ccc2cnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)cc3c21.
What is the InChIKey of N-[4-[1-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
The InChIKey is HCTPGYJEMSKQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S/c1-16-3-10-21(30(32)33)14-24(16)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-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide?
N-[4-[1-(2-methyl-5-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-(2-methyl-5-nitrophenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 155367887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).