2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C13H19N3O4S — CID 64980332

IUPAC2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)NCC1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)6-13(9)21(19,20)15-8-10(2)14-7-11(15)3/h4-6,10-11,14H,7-8H2,1-3H3
InChIKeyWRHSUPYBXNDARS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.27
Rot. Bonds3

About 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 64980332) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID64980332
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)NCC1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)6-13(9)21(19,20)15-8-10(2)14-7-11(15)3/h4-6,10-11,14H,7-8H2,1-3H3
InChIKeyWRHSUPYBXNDARS-UHFFFAOYSA-N
XLogP1.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.27
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

(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
CID 46820921
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
2,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 64979870
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 64980332) is 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)NCC1C.
What is the InChIKey of 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is WRHSUPYBXNDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)6-13(9)21(19,20)15-8-10(2)14-7-11(15)3/h4-6,10-11,14H,7-8H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 313.38 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 64980332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).