1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine

C24H24N4O6S — CID 167440179

IUPAC1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccccc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C24H24N4O6S/c29-27(30)21-8-4-7-20(15-21)17-25-11-13-26(14-12-25)23-10-9-22(16-24(23)28(31)32)35(33,34)18-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2
InChIKeyYGSXVQUZBUDDGW-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.80
Rot. Bonds8

About 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine

1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 167440179) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID167440179
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccccc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C24H24N4O6S/c29-27(30)21-8-4-7-20(15-21)17-25-11-13-26(14-12-25)23-10-9-22(16-24(23)28(31)32)35(33,34)18-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2
InChIKeyYGSXVQUZBUDDGW-UHFFFAOYSA-N
XLogP3.80
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine (CID 167440179) is 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccccc4)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is YGSXVQUZBUDDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c29-27(30)21-8-4-7-20(15-21)17-25-11-13-26(14-12-25)23-10-9-22(16-24(23)28(31)32)35(33,34)18-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2.
What are the key properties of 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine?
1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 496.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 167440179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).