4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide

C26H25N5O4S — CID 58398231

IUPAC4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCN1CCN(C2=C(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N5O4S/c1-30-14-16-31(17-15-30)24-23(25(32)20-6-2-3-7-21(20)26(24)33)28-18-9-11-19(12-10-18)36(34,35)29-22-8-4-5-13-27-22/h2-13,28H,14-17H2,1H3,(H,27,29)
InChIKeyFDHHXIVXIIVFPC-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.83
Rot. Bonds6

About 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide

4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 58398231) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID58398231
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCN1CCN(C2=C(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N5O4S/c1-30-14-16-31(17-15-30)24-23(25(32)20-6-2-3-7-21(20)26(24)33)28-18-9-11-19(12-10-18)36(34,35)29-22-8-4-5-13-27-22/h2-13,28H,14-17H2,1H3,(H,27,29)
InChIKeyFDHHXIVXIIVFPC-UHFFFAOYSA-N
XLogP2.83
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide (CID 58398231) is 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide is CN1CCN(C2=C(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is FDHHXIVXIIVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-30-14-16-31(17-15-30)24-23(25(32)20-6-2-3-7-21(20)26(24)33)28-18-9-11-19(12-10-18)36(34,35)29-22-8-4-5-13-27-22/h2-13,28H,14-17H2,1H3,(H,27,29).
What are the key properties of 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 503.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 58398231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).