1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone

C14H19N3O4S2 — CID 21209870

IUPAC1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
SMILESCSc1ccc(S(=O)CC(=O)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4S2/c1-15-5-7-16(8-6-15)14(18)10-23(21)13-4-3-11(22-2)9-12(13)17(19)20/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXKEVBDOERJKSDQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.20
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone

1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone (PubChem CID 21209870) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
PubChem CID21209870
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
SMILESCSc1ccc(S(=O)CC(=O)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4S2/c1-15-5-7-16(8-6-15)14(18)10-23(21)13-4-3-11(22-2)9-12(13)17(19)20/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXKEVBDOERJKSDQ-UHFFFAOYSA-N
XLogP1.20
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.20
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-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
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
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760383
5-methylsulfanyl-2-nitrobenzamide
CID 43091237

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone (CID 21209870) is 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone is CSc1ccc(S(=O)CC(=O)N2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone?
The InChIKey is XKEVBDOERJKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-15-5-7-16(8-6-15)14(18)10-23(21)13-4-3-11(22-2)9-12(13)17(19)20/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone?
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone has a molecular weight of 357.46 g/mol, XLogP of 1.20, 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-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone is sourced from PubChem (CID 21209870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).