1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane

C22H27FN4O4S — CID 2913873

IUPAC1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27FN4O4S/c23-19-16-22(27(28)29)21(17-20(19)24-10-6-1-2-7-11-24)25-12-14-26(15-13-25)32(30,31)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyPHTDYGXLLYTXFY-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.63
Rot. Bonds5

About 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane

1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane (PubChem CID 2913873) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane.

Molecular Properties

Compound Name1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane
PubChem CID2913873
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27FN4O4S/c23-19-16-22(27(28)29)21(17-20(19)24-10-6-1-2-7-11-24)25-12-14-26(15-13-25)32(30,31)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyPHTDYGXLLYTXFY-UHFFFAOYSA-N
XLogP3.63
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.63
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-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane?
The IUPAC name of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane (CID 2913873) is 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane.
What is the SMILES notation for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane?
The canonical SMILES for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane is O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane?
The InChIKey is PHTDYGXLLYTXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c23-19-16-22(27(28)29)21(17-20(19)24-10-6-1-2-7-11-24)25-12-14-26(15-13-25)32(30,31)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2.
What are the key properties of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane?
1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane has a molecular weight of 462.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]azepane is sourced from PubChem (CID 2913873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).