1-benzylsulfonyl-4-(2-nitrophenyl)piperazine

C17H19N3O4S — CID 563339

IUPAC1-benzylsulfonyl-4-(2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-20(22)17-9-5-4-8-16(17)18-10-12-19(13-11-18)25(23,24)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyGJBDQJCKYVOREE-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.25
Rot. Bonds5

About 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine

1-benzylsulfonyl-4-(2-nitrophenyl)piperazine (PubChem CID 563339) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-nitrophenyl)piperazine
PubChem CID563339
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-benzylsulfonyl-4-(2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-20(22)17-9-5-4-8-16(17)18-10-12-19(13-11-18)25(23,24)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyGJBDQJCKYVOREE-UHFFFAOYSA-N
XLogP2.25
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.25
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-benzylsulfonyl-4-(2-nitrophenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine (CID 563339) is 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine is O=[N+]([O-])c1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine?
The InChIKey is GJBDQJCKYVOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-20(22)17-9-5-4-8-16(17)18-10-12-19(13-11-18)25(23,24)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine?
1-benzylsulfonyl-4-(2-nitrophenyl)piperazine has a molecular weight of 361.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(2-nitrophenyl)piperazine is sourced from PubChem (CID 563339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).