1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine

C22H27FN4O4S — CID 2885410

IUPAC1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27FN4O4S/c1-17-5-7-18(8-6-17)32(30,31)26-13-11-25(12-14-26)21-16-20(24-9-3-2-4-10-24)19(23)15-22(21)27(28)29/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyKGGPRJBBUKHKCL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine

1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 2885410) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID2885410
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27FN4O4S/c1-17-5-7-18(8-6-17)32(30,31)26-13-11-25(12-14-26)21-16-20(24-9-3-2-4-10-24)19(23)15-22(21)27(28)29/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyKGGPRJBBUKHKCL-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 2885410) is 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is KGGPRJBBUKHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-17-5-7-18(8-6-17)32(30,31)26-13-11-25(12-14-26)21-16-20(24-9-3-2-4-10-24)19(23)15-22(21)27(28)29/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 462.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2885410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).