[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C19H19FN2O3S — CID 4564069

IUPAC[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O3S/c1-13-4-2-3-11-21(13)19(23)14-5-10-18(17(12-14)22(24)25)26-16-8-6-15(20)7-9-16/h5-10,12-13H,2-4,11H2,1H3
InChIKeyFUCOHPDHDUMZIS-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.90
Rot. Bonds4

About [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 4564069) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID4564069
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O3S/c1-13-4-2-3-11-21(13)19(23)14-5-10-18(17(12-14)22(24)25)26-16-8-6-15(20)7-9-16/h5-10,12-13H,2-4,11H2,1H3
InChIKeyFUCOHPDHDUMZIS-UHFFFAOYSA-N
XLogP4.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
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)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 4530606
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 4564069) is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is FUCOHPDHDUMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-13-4-2-3-11-21(13)19(23)14-5-10-18(17(12-14)22(24)25)26-16-8-6-15(20)7-9-16/h5-10,12-13H,2-4,11H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 374.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4564069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).