(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine

C10H14N4O4S — CID 97163318

IUPAC(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CCN1
InChIInChI=1S/C10H14N4O4S/c1-8-7-13(5-4-11-8)19(17,18)10-3-2-9(6-12-10)14(15)16/h2-3,6,8,11H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyLTFDTDLFXWWYAD-QMMMGPOBSA-N
MW286.31 g/mol
LogP-0.03
Rot. Bonds3

About (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine

(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine (PubChem CID 97163318) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
PubChem CID97163318
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CCN1
InChIInChI=1S/C10H14N4O4S/c1-8-7-13(5-4-11-8)19(17,18)10-3-2-9(6-12-10)14(15)16/h2-3,6,8,11H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyLTFDTDLFXWWYAD-QMMMGPOBSA-N
XLogP-0.03
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.03
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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Related Compounds

1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3S)-3-methyl-1-pyridin-2-ylsulfonylpiperazine
CID 86331843
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
[(3R)-1-[(5-nitro-2-pyridinyl)sulfonyl]piperidin-3-yl]methanamine
CID 97165487
[1-[(5-nitro-2-pyridinyl)sulfonyl]piperidin-4-yl]methanamine
CID 71644894

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine (CID 97163318) is (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine is C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine?
The InChIKey is LTFDTDLFXWWYAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-8-7-13(5-4-11-8)19(17,18)10-3-2-9(6-12-10)14(15)16/h2-3,6,8,11H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine?
(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine has a molecular weight of 286.31 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine is sourced from PubChem (CID 97163318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).