5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline

C23H25N5O4S — CID 2919896

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C23H25N5O4S/c29-28(30)23-9-8-21(15-22(23)25-17-20-7-4-10-24-16-20)26-11-13-27(14-12-26)33(31,32)18-19-5-2-1-3-6-19/h1-10,15-16,25H,11-14,17-18H2
InChIKeyZGGFHYRURDZRSQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.25
Rot. Bonds8

About 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline

5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2919896) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2919896
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C23H25N5O4S/c29-28(30)23-9-8-21(15-22(23)25-17-20-7-4-10-24-16-20)26-11-13-27(14-12-26)33(31,32)18-19-5-2-1-3-6-19/h1-10,15-16,25H,11-14,17-18H2
InChIKeyZGGFHYRURDZRSQ-UHFFFAOYSA-N
XLogP3.25
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2919896) is 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1cccnc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is ZGGFHYRURDZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-28(30)23-9-8-21(15-22(23)25-17-20-7-4-10-24-16-20)26-11-13-27(14-12-26)33(31,32)18-19-5-2-1-3-6-19/h1-10,15-16,25H,11-14,17-18H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 467.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2919896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).