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

C18H23N5O4S — CID 2915728

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C18H23N5O4S/c1-2-28(26,27)22-10-8-21(9-11-22)16-5-6-18(23(24)25)17(12-16)20-14-15-4-3-7-19-13-15/h3-7,12-13,20H,2,8-11,14H2,1H3
InChIKeyFZQUZQSRWWLKFF-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.07
Rot. Bonds7

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

5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2915728) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2915728
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C18H23N5O4S/c1-2-28(26,27)22-10-8-21(9-11-22)16-5-6-18(23(24)25)17(12-16)20-14-15-4-3-7-19-13-15/h3-7,12-13,20H,2,8-11,14H2,1H3
InChIKeyFZQUZQSRWWLKFF-UHFFFAOYSA-N
XLogP2.07
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.07
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-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2915728) is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is FZQUZQSRWWLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-2-28(26,27)22-10-8-21(9-11-22)16-5-6-18(23(24)25)17(12-16)20-14-15-4-3-7-19-13-15/h3-7,12-13,20H,2,8-11,14H2,1H3.
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 405.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2915728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).