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

C25H28N4O5S — CID 2943612

IUPAC5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C25H28N4O5S/c30-29(31)25-10-8-21(17-24(25)26-18-22-6-3-15-34-22)27-11-13-28(14-12-27)35(32,33)23-9-7-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16-17,22,26H,3,6,11-15,18H2
InChIKeySVMIQKHDIBFYBO-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.85
Rot. Bonds7

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

5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2943612) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2943612
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C25H28N4O5S/c30-29(31)25-10-8-21(17-24(25)26-18-22-6-3-15-34-22)27-11-13-28(14-12-27)35(32,33)23-9-7-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16-17,22,26H,3,6,11-15,18H2
InChIKeySVMIQKHDIBFYBO-UHFFFAOYSA-N
XLogP3.85
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.85
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-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2943612) is 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1.
What is the InChIKey of 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is SVMIQKHDIBFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c30-29(31)25-10-8-21(17-24(25)26-18-22-6-3-15-34-22)27-11-13-28(14-12-27)35(32,33)23-9-7-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16-17,22,26H,3,6,11-15,18H2.
What are the key properties of 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 496.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2943612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).