[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H20N4O5S — CID 10387856

IUPAC[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3
InChIKeyPUQJKTXLWAKUET-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.17
Rot. Bonds4

About [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10387856) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID10387856
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3
InChIKeyPUQJKTXLWAKUET-UHFFFAOYSA-N
XLogP2.17
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
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'}

Analyze [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 10387856) is [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PUQJKTXLWAKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 428.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10387856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).