[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

C18H19FN3O3S+ — CID 4530606

IUPAC[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)26-15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3/p+1
InChIKeyGPUJCRDRVGYYFM-UHFFFAOYSA-O
MW376.43 g/mol
LogP1.86
Rot. Bonds4

About [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 4530606) has the molecular formula C18H19FN3O3S+ and a molecular weight of 376.43 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID4530606
Molecular FormulaC18H19FN3O3S+
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)26-15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3/p+1
InChIKeyGPUJCRDRVGYYFM-UHFFFAOYSA-O
XLogP1.86
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4101662
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052
N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
CID 139441213
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
CID 26462515
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 4530606) is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is GPUJCRDRVGYYFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)26-15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3/p+1.
What are the key properties of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 376.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 4530606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).