[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C18H18FN3O3S — CID 134055484

IUPAC[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)14-12-13(22(24)25)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyOWJMFOJJHRKFLP-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.27
Rot. Bonds4

About [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 134055484) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID134055484
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)14-12-13(22(24)25)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyOWJMFOJJHRKFLP-UHFFFAOYSA-N
XLogP3.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.27
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

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808631
N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55477806
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 134055484) is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1.
What is the InChIKey of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OWJMFOJJHRKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-20-8-10-21(11-9-20)18(23)14-12-13(22(24)25)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3.
What are the key properties of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 375.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 134055484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).