1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C12H17N3O4S — CID 2897063

IUPAC1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H17N3O4S/c1-10-3-4-11(15(16)17)9-12(10)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKeyNDVWWGAQHOJDQB-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.84
Rot. Bonds3

About 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 2897063) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID2897063
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H17N3O4S/c1-10-3-4-11(15(16)17)9-12(10)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKeyNDVWWGAQHOJDQB-UHFFFAOYSA-N
XLogP0.84
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 2897063) is 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is NDVWWGAQHOJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-10-3-4-11(15(16)17)9-12(10)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 299.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).