(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C12H17N3O4S — CID 104976463

IUPAC(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C12H17N3O4S/c1-9-3-4-11(15(16)17)7-12(9)20(18,19)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyYYPFNRCKSILWDP-JTQLQIEISA-N
MW299.35 g/mol
LogP0.89
Rot. Bonds3

About (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 104976463) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID104976463
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C12H17N3O4S/c1-9-3-4-11(15(16)17)7-12(9)20(18,19)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyYYPFNRCKSILWDP-JTQLQIEISA-N
XLogP0.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.89
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

3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 64980332
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
CID 97163318

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 104976463) is (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is YYPFNRCKSILWDP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-3-4-11(15(16)17)7-12(9)20(18,19)14-6-5-13-10(2)8-14/h3-4,7,10,13H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 299.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 104976463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).