5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline

C22H23N5O4S — CID 2906049

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H23N5O4S/c28-27(29)22-9-8-19(15-21(22)24-17-18-5-4-10-23-16-18)25-11-13-26(14-12-25)32(30,31)20-6-2-1-3-7-20/h1-10,15-16,24H,11-14,17H2
InChIKeyAAEUJKNZUMOJDJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.11
Rot. Bonds7

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2906049) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2906049
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H23N5O4S/c28-27(29)22-9-8-19(15-21(22)24-17-18-5-4-10-23-16-18)25-11-13-26(14-12-25)32(30,31)20-6-2-1-3-7-20/h1-10,15-16,24H,11-14,17H2
InChIKeyAAEUJKNZUMOJDJ-UHFFFAOYSA-N
XLogP3.11
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.11
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-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2906049) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is AAEUJKNZUMOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c28-27(29)22-9-8-19(15-21(22)24-17-18-5-4-10-23-16-18)25-11-13-26(14-12-25)32(30,31)20-6-2-1-3-7-20/h1-10,15-16,24H,11-14,17H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 453.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2906049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).