3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C23H24N6O6S — CID 167440169

IUPAC3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H24N6O6S/c30-28(31)20-6-4-18(5-7-20)17-26-11-13-27(14-12-26)22-9-8-21(15-23(22)29(32)33)36(34,35)25-16-19-3-1-2-10-24-19/h1-10,15,25H,11-14,16-17H2
InChIKeySLPIOTAGPZXDAU-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.70
Rot. Bonds9

About 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 167440169) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID167440169
Molecular FormulaC23H24N6O6S
Molecular Weight512.55 g/mol
Exact Mass512.15
IUPAC Name3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H24N6O6S/c30-28(31)20-6-4-18(5-7-20)17-26-11-13-27(14-12-26)22-9-8-21(15-23(22)29(32)33)36(34,35)25-16-19-3-1-2-10-24-19/h1-10,15,25H,11-14,16-17H2
InChIKeySLPIOTAGPZXDAU-UHFFFAOYSA-N
XLogP2.70
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 167440169) is 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is SLPIOTAGPZXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O6S/c30-28(31)20-6-4-18(5-7-20)17-26-11-13-27(14-12-26)22-9-8-21(15-23(22)29(32)33)36(34,35)25-16-19-3-1-2-10-24-19/h1-10,15,25H,11-14,16-17H2.
What are the key properties of 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 512.55 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 167440169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).