1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine

C11H15N3O6S2 — CID 719619

IUPAC1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15N3O6S2/c1-21(17,18)12-6-8-13(9-7-12)22(19,20)11-5-3-2-4-10(11)14(15)16/h2-5H,6-9H2,1H3
InChIKeyUBOOSSZYGIMOKF-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.14
Rot. Bonds4

About 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine

1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 719619) has the molecular formula C11H15N3O6S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID719619
Molecular FormulaC11H15N3O6S2
Molecular Weight349.39 g/mol
Exact Mass349.04
IUPAC Name1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15N3O6S2/c1-21(17,18)12-6-8-13(9-7-12)22(19,20)11-5-3-2-4-10(11)14(15)16/h2-5H,6-9H2,1H3
InChIKeyUBOOSSZYGIMOKF-UHFFFAOYSA-N
XLogP-0.14
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
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-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
4-[(2-Nitrophenyl)sulfonyl]thiomorpholine
CID 700248
2-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2842827
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
(2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
CID 394914
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
2-Ethyl-1-[(4-nitrophenyl)sulfonyl]piperidine
CID 2787058
1-(2-Nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2930302
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
2-Ethyl-1-[(2-nitrophenyl)sulfonyl]piperidine
CID 622835
2-methyl-1-[(2-nitrophenyl)sulfonyl]-4,5-dihydro-1H-imidazole
CID 3846301
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine (CID 719619) is 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine is CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is UBOOSSZYGIMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S2/c1-21(17,18)12-6-8-13(9-7-12)22(19,20)11-5-3-2-4-10(11)14(15)16/h2-5H,6-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 349.39 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 719619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).