[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

C20H22FN3O6S — CID 55770760

IUPAC[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H22FN3O6S/c1-3-30-16-4-6-17(7-5-16)31(28,29)23-10-8-22(9-11-23)20(25)15-12-18(21)14(2)19(13-15)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyVORBRGCIQHSLLI-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.59
Rot. Bonds6

About [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (PubChem CID 55770760) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
PubChem CID55770760
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H22FN3O6S/c1-3-30-16-4-6-17(7-5-16)31(28,29)23-10-8-22(9-11-23)20(25)15-12-18(21)14(2)19(13-15)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyVORBRGCIQHSLLI-UHFFFAOYSA-N
XLogP2.59
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.59
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26868969
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (CID 55770760) is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The InChIKey is VORBRGCIQHSLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6S/c1-3-30-16-4-6-17(7-5-16)31(28,29)23-10-8-22(9-11-23)20(25)15-12-18(21)14(2)19(13-15)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone has a molecular weight of 451.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 55770760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).