1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine

C12H17N3O4S — CID 787153

IUPAC1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)14-8-6-13(7-9-14)10-11-2-4-12(5-3-11)15(16)17/h2-5H,6-10H2,1H3
InChIKeyOLJWOVOOJRRDRV-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.67
Rot. Bonds4

About 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine

1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 787153) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID787153
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)14-8-6-13(7-9-14)10-11-2-4-12(5-3-11)15(16)17/h2-5H,6-10H2,1H3
InChIKeyOLJWOVOOJRRDRV-UHFFFAOYSA-N
XLogP0.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.67
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-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine (CID 787153) is 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine is CS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is OLJWOVOOJRRDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)14-8-6-13(7-9-14)10-11-2-4-12(5-3-11)15(16)17/h2-5H,6-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 299.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 787153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).