4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide

C23H25N5O4S — CID 167440194

IUPAC4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccn2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O4S/c29-28(30)23-16-21(33(31,32)25-17-20-8-4-5-11-24-20)9-10-22(23)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2
InChIKeyHJSQHMZSRAGGBG-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.79
Rot. Bonds8

About 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 167440194) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID167440194
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccn2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O4S/c29-28(30)23-16-21(33(31,32)25-17-20-8-4-5-11-24-20)9-10-22(23)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2
InChIKeyHJSQHMZSRAGGBG-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 167440194) is 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccn2)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is HJSQHMZSRAGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-28(30)23-16-21(33(31,32)25-17-20-8-4-5-11-24-20)9-10-22(23)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 167440194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).