3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one

C12H15N3O5S — CID 63363150

IUPAC3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCNC(=O)C1C
InChIInChI=1S/C12H15N3O5S/c1-8-10(15(17)18)4-3-5-11(8)21(19,20)14-7-6-13-12(16)9(14)2/h3-5,9H,6-7H2,1-2H3,(H,13,16)
InChIKeyRBLIPEBLUSKUBX-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.41
Rot. Bonds3

About 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one

3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 63363150) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID63363150
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCNC(=O)C1C
InChIInChI=1S/C12H15N3O5S/c1-8-10(15(17)18)4-3-5-11(8)21(19,20)14-7-6-13-12(16)9(14)2/h3-5,9H,6-7H2,1-2H3,(H,13,16)
InChIKeyRBLIPEBLUSKUBX-UHFFFAOYSA-N
XLogP0.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
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

4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63602666
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one
CID 63606099
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one
CID 63362936
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
4-(3-amino-2,5-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79889413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one (CID 63363150) is 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCNC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is RBLIPEBLUSKUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8-10(15(17)18)4-3-5-11(8)21(19,20)14-7-6-13-12(16)9(14)2/h3-5,9H,6-7H2,1-2H3,(H,13,16).
What are the key properties of 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one?
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 313.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 63363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).