8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one

C23H21N5O5S — CID 155733828

IUPAC8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)ncc2ccc(=O)n(-c4cccc([N+](=O)[O-])c4)c23)CC1
InChIInChI=1S/C23H21N5O5S/c1-34(32,33)26-11-9-25(10-12-26)17-6-7-20-21(14-17)24-15-16-5-8-22(29)27(23(16)20)18-3-2-4-19(13-18)28(30)31/h2-8,13-15H,9-12H2,1H3
InChIKeyWXZUFTMQNUNOOP-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.53
Rot. Bonds4

About 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one

8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 155733828) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID155733828
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)ncc2ccc(=O)n(-c4cccc([N+](=O)[O-])c4)c23)CC1
InChIInChI=1S/C23H21N5O5S/c1-34(32,33)26-11-9-25(10-12-26)17-6-7-20-21(14-17)24-15-16-5-8-22(29)27(23(16)20)18-3-2-4-19(13-18)28(30)31/h2-8,13-15H,9-12H2,1H3
InChIKeyWXZUFTMQNUNOOP-UHFFFAOYSA-N
XLogP2.53
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one (CID 155733828) is 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one is CS(=O)(=O)N1CCN(c2ccc3c(c2)ncc2ccc(=O)n(-c4cccc([N+](=O)[O-])c4)c23)CC1.
What is the InChIKey of 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is WXZUFTMQNUNOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-34(32,33)26-11-9-25(10-12-26)17-6-7-20-21(14-17)24-15-16-5-8-22(29)27(23(16)20)18-3-2-4-19(13-18)28(30)31/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 479.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylpiperazin-1-yl)-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).