1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C14H16F3N3O3S — CID 1311164

IUPAC1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O3S/c1-18-4-6-19(7-5-18)13(21)9-24-12-3-2-10(14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3
InChIKeyPDYFVULYMMSZNY-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.48
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 1311164) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID1311164
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O3S/c1-18-4-6-19(7-5-18)13(21)9-24-12-3-2-10(14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3
InChIKeyPDYFVULYMMSZNY-UHFFFAOYSA-N
XLogP2.48
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.48
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

A-286982
CID 9846729
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
1-Morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 1321581
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide
CID 42613823
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048
Ethyl 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]piperazine-1-carboxylate
CID 16284527
2-(4-Methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 2798581

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 1311164) is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is PDYFVULYMMSZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-18-4-6-19(7-5-18)13(21)9-24-12-3-2-10(14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 363.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 1311164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).