4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one

C12H15N3O5S — CID 60681286

IUPAC4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5S/c1-8-5-10(6-11(9(8)2)15(17)18)21(19,20)14-4-3-13-12(16)7-14/h5-6H,3-4,7H2,1-2H3,(H,13,16)
InChIKeyUUSSCIAHRLYLMR-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.33
Rot. Bonds3

About 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one

4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 60681286) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID60681286
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5S/c1-8-5-10(6-11(9(8)2)15(17)18)21(19,20)14-4-3-13-12(16)7-14/h5-6H,3-4,7H2,1-2H3,(H,13,16)
InChIKeyUUSSCIAHRLYLMR-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
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

1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63105522
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
CID 80747006
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
[(2S)-1-(3,4-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260606
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
4-[4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 43154652

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one (CID 60681286) is 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one is Cc1cc(S(=O)(=O)N2CCNC(=O)C2)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is UUSSCIAHRLYLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8-5-10(6-11(9(8)2)15(17)18)21(19,20)14-4-3-13-12(16)7-14/h5-6H,3-4,7H2,1-2H3,(H,13,16).
What are the key properties of 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one?
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 313.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 60681286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).