1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone

C14H16F3N3O4S2 — CID 21209871

IUPAC1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(SC(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O4S2/c1-18-4-6-19(7-5-18)13(21)9-26(24)12-3-2-10(25-14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3
InChIKeyVNMMCPACYAQCCH-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone

1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone (PubChem CID 21209871) has the molecular formula C14H16F3N3O4S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
PubChem CID21209871
Molecular FormulaC14H16F3N3O4S2
Molecular Weight411.43 g/mol
Exact Mass411.05
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(SC(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O4S2/c1-18-4-6-19(7-5-18)13(21)9-26(24)12-3-2-10(25-14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3
InChIKeyVNMMCPACYAQCCH-UHFFFAOYSA-N
XLogP2.09
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
CID 21209870
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81191414
2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81192467
N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 167506648
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone (CID 21209871) is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone is CN1CCN(C(=O)CS(=O)c2ccc(SC(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone?
The InChIKey is VNMMCPACYAQCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4S2/c1-18-4-6-19(7-5-18)13(21)9-26(24)12-3-2-10(25-14(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-(trifluoromethylsulfanyl)phenyl]sulfinylethanone?
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone has a molecular weight of 411.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone is sourced from PubChem (CID 21209871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).