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

C17H26N4O5S — CID 2950935

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-2-27(24,25)20-9-7-19(8-10-20)14-5-6-17(21(22)23)16(12-14)18-13-15-4-3-11-26-15/h5-6,12,15,18H,2-4,7-11,13H2,1H3
InChIKeyFDNHUDPUZDQDJF-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.66
Rot. Bonds7

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

5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2950935) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2950935
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-2-27(24,25)20-9-7-19(8-10-20)14-5-6-17(21(22)23)16(12-14)18-13-15-4-3-11-26-15/h5-6,12,15,18H,2-4,7-11,13H2,1H3
InChIKeyFDNHUDPUZDQDJF-UHFFFAOYSA-N
XLogP1.66
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.66
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-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2950935) is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline is CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is FDNHUDPUZDQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-2-27(24,25)20-9-7-19(8-10-20)14-5-6-17(21(22)23)16(12-14)18-13-15-4-3-11-26-15/h5-6,12,15,18H,2-4,7-11,13H2,1H3.
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 398.49 g/mol, XLogP of 1.66, 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-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2950935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).