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

C21H25FN4O5S — CID 2968925

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O5S/c22-18-13-21(26(27)28)20(14-19(18)23-15-16-5-4-12-31-16)24-8-10-25(11-9-24)32(29,30)17-6-2-1-3-7-17/h1-3,6-7,13-14,16,23H,4-5,8-12,15H2
InChIKeyXCCGXHVWBUWEEZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.84
Rot. Bonds7

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2968925) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2968925
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O5S/c22-18-13-21(26(27)28)20(14-19(18)23-15-16-5-4-12-31-16)24-8-10-25(11-9-24)32(29,30)17-6-2-1-3-7-17/h1-3,6-7,13-14,16,23H,4-5,8-12,15H2
InChIKeyXCCGXHVWBUWEEZ-UHFFFAOYSA-N
XLogP2.84
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.84
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-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2968925) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1cc(F)c(NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is XCCGXHVWBUWEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c22-18-13-21(26(27)28)20(14-19(18)23-15-16-5-4-12-31-16)24-8-10-25(11-9-24)32(29,30)17-6-2-1-3-7-17/h1-3,6-7,13-14,16,23H,4-5,8-12,15H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 464.52 g/mol, XLogP of 2.84, 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-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2968925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).