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

C21H26N4O5S — CID 2932690

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H26N4O5S/c26-25(27)21-9-8-17(15-20(21)22-16-18-5-4-14-30-18)23-10-12-24(13-11-23)31(28,29)19-6-2-1-3-7-19/h1-3,6-9,15,18,22H,4-5,10-14,16H2
InChIKeyDCXBWEUFTGLSOM-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.70
Rot. Bonds7

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2932690) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2932690
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H26N4O5S/c26-25(27)21-9-8-17(15-20(21)22-16-18-5-4-14-30-18)23-10-12-24(13-11-23)31(28,29)19-6-2-1-3-7-19/h1-3,6-9,15,18,22H,4-5,10-14,16H2
InChIKeyDCXBWEUFTGLSOM-UHFFFAOYSA-N
XLogP2.70
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.70
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-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2932690) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCC1CCCO1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is DCXBWEUFTGLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-25(27)21-9-8-17(15-20(21)22-16-18-5-4-14-30-18)23-10-12-24(13-11-23)31(28,29)19-6-2-1-3-7-19/h1-3,6-9,15,18,22H,4-5,10-14,16H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 446.53 g/mol, XLogP of 2.70, 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-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2932690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).