1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine

C21H25FN4O4S — CID 2885631

IUPAC1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O4S/c22-18-15-21(26(27)28)20(16-19(18)23-9-5-2-6-10-23)24-11-13-25(14-12-24)31(29,30)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyGZUCTDNBHPANBH-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.24
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine

1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine (PubChem CID 2885631) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine
PubChem CID2885631
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O4S/c22-18-15-21(26(27)28)20(16-19(18)23-9-5-2-6-10-23)24-11-13-25(14-12-24)31(29,30)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyGZUCTDNBHPANBH-UHFFFAOYSA-N
XLogP3.24
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine (CID 2885631) is 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine is O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine?
The InChIKey is GZUCTDNBHPANBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c22-18-15-21(26(27)28)20(16-19(18)23-9-5-2-6-10-23)24-11-13-25(14-12-24)31(29,30)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine?
1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine has a molecular weight of 448.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine is sourced from PubChem (CID 2885631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).