5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline

C21H25FN4O5S — CID 40937918

IUPAC5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NC[C@H]1CCCO1
InChIInChI=1S/C21H25FN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2/t18-/m1/s1
InChIKeyGMANZDNDQSYIQM-GOSISDBHSA-N
MW464.52 g/mol
LogP2.84
Rot. Bonds7

About 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline

5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline (PubChem CID 40937918) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
PubChem CID40937918
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NC[C@H]1CCCO1
InChIInChI=1S/C21H25FN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2/t18-/m1/s1
InChIKeyGMANZDNDQSYIQM-GOSISDBHSA-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-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline (CID 40937918) is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NC[C@H]1CCCO1.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline?
The InChIKey is GMANZDNDQSYIQM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c22-16-3-6-19(7-4-16)32(29,30)25-11-9-24(10-12-25)17-5-8-21(26(27)28)20(14-17)23-15-18-2-1-13-31-18/h3-8,14,18,23H,1-2,9-13,15H2/t18-/m1/s1.
What are the key properties of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline?
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]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-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline is sourced from PubChem (CID 40937918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).