4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C20H18FN5O4S — CID 121107487

IUPAC4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C20H18FN5O4S/c21-16-3-1-15(2-4-16)19-13-20(23-14-22-19)24-9-11-25(12-10-24)31(29,30)18-7-5-17(6-8-18)26(27)28/h1-8,13-14H,9-12H2
InChIKeyJSRRXVSKTCUVQA-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.70
Rot. Bonds5

About 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121107487) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121107487
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC Name4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C20H18FN5O4S/c21-16-3-1-15(2-4-16)19-13-20(23-14-22-19)24-9-11-25(12-10-24)31(29,30)18-7-5-17(6-8-18)26(27)28/h1-8,13-14H,9-12H2
InChIKeyJSRRXVSKTCUVQA-UHFFFAOYSA-N
XLogP2.70
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Related Compounds

4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107488
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107498
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole
CID 172898460
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121107487) is 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is JSRRXVSKTCUVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c21-16-3-1-15(2-4-16)19-13-20(23-14-22-19)24-9-11-25(12-10-24)31(29,30)18-7-5-17(6-8-18)26(27)28/h1-8,13-14H,9-12H2.
What are the key properties of 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 443.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121107487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).