1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine

C18H21N3O4S — CID 1340543

IUPAC1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S/c22-21(23)18-9-5-4-8-17(18)14-19-10-12-20(13-11-19)26(24,25)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMFJOPPQRBAHORD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.24
Rot. Bonds6

About 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine

1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 1340543) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID1340543
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S/c22-21(23)18-9-5-4-8-17(18)14-19-10-12-20(13-11-19)26(24,25)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMFJOPPQRBAHORD-UHFFFAOYSA-N
XLogP2.24
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.24
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'}

Analyze 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 787153
1-Benzylsulfonyl-4-phenylpiperazine
CID 871639
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
1-(1-Benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902453
1-Benzyl-4-[(4-nitrophenyl)carbonothioyl]piperazine
CID 963055
1-(1-Benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine
CID 1333561
1-Benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1342707
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
1-(Benzylsulfonyl)-4-(2-methylphenyl)piperazine
CID 6467596
1-[(2-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 7026309
1-[2-(2-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10473287
N-Hydroxy-2-[(2-nitro-benzyl)-phenylmethanesulfonyl-amino]-propionamide
CID 44312025

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine (CID 1340543) is 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is MFJOPPQRBAHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-21(23)18-9-5-4-8-17(18)14-19-10-12-20(13-11-19)26(24,25)15-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 375.45 g/mol, XLogP of 2.24, 6 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)methyl]piperazine is sourced from PubChem (CID 1340543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).