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

C17H19N3O4S — CID 1049874

IUPAC1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyJOPFADCZHBMVDM-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.10
Rot. Bonds5

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

1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 1049874) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID1049874
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyJOPFADCZHBMVDM-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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-benzyl-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine (CID 1049874) is 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is JOPFADCZHBMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine?
1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 361.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1049874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).