2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H20FN3O6S — CID 26260796

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1F
InChIInChI=1S/C19H20FN3O6S/c1-29-18-7-2-14(12-17(18)20)13-19(24)21-8-10-22(11-9-21)30(27,28)16-5-3-15(4-6-16)23(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyNRHPEOAVRLNNQP-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26260796) has the molecular formula C19H20FN3O6S and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26260796
Molecular FormulaC19H20FN3O6S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1F
InChIInChI=1S/C19H20FN3O6S/c1-29-18-7-2-14(12-17(18)20)13-19(24)21-8-10-22(11-9-21)30(27,28)16-5-3-15(4-6-16)23(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyNRHPEOAVRLNNQP-UHFFFAOYSA-N
XLogP1.82
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.82
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-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2903017
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26260796) is 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is NRHPEOAVRLNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6S/c1-29-18-7-2-14(12-17(18)20)13-19(24)21-8-10-22(11-9-21)30(27,28)16-5-3-15(4-6-16)23(25)26/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 437.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26260796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).