1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

C13H17N3O5S — CID 4780638

IUPAC1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-10(17)14-5-7-15(8-6-14)12-4-3-11(22(2,20)21)9-13(12)16(18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyOBOSSGIIFBAERU-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.67
Rot. Bonds3

About 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 4780638) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID4780638
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-10(17)14-5-7-15(8-6-14)12-4-3-11(22(2,20)21)9-13(12)16(18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyOBOSSGIIFBAERU-UHFFFAOYSA-N
XLogP0.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (CID 4780638) is 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is OBOSSGIIFBAERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-10(17)14-5-7-15(8-6-14)12-4-3-11(22(2,20)21)9-13(12)16(18)19/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 327.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4780638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).