[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C18H18FN3O5S — CID 8925286

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O5S/c1-13-6-7-14(12-16(13)22(24)25)18(23)20-8-10-21(11-9-20)28(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyXFLMWEPQZHXSHS-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.19
Rot. Bonds4

About [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 8925286) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID8925286
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O5S/c1-13-6-7-14(12-16(13)22(24)25)18(23)20-8-10-21(11-9-20)28(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyXFLMWEPQZHXSHS-UHFFFAOYSA-N
XLogP2.19
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962575
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55365594
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 27163251
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
(2-chloro-4-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38120168

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 8925286) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is XFLMWEPQZHXSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-13-6-7-14(12-16(13)22(24)25)18(23)20-8-10-21(11-9-20)28(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 407.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 8925286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).