2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine

C13H19N3O4S — CID 82000116

IUPAC2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C(C)CN1
InChIInChI=1S/C13H19N3O4S/c1-9-8-15(10(2)7-14-9)11-5-4-6-12(21(3,19)20)13(11)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyKKQDBNAVQQTDCT-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.18
Rot. Bonds3

About 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine

2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 82000116) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID82000116
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C(C)CN1
InChIInChI=1S/C13H19N3O4S/c1-9-8-15(10(2)7-14-9)11-5-4-6-12(21(3,19)20)13(11)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyKKQDBNAVQQTDCT-UHFFFAOYSA-N
XLogP1.18
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine (CID 82000116) is 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine is CC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C(C)CN1.
What is the InChIKey of 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is KKQDBNAVQQTDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-8-15(10(2)7-14-9)11-5-4-6-12(21(3,19)20)13(11)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine?
2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 313.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 82000116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).