1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine

C18H21N3O4S — CID 1342707

IUPAC1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O4S/c22-21(23)18-8-4-7-17(13-18)14-19-9-11-20(12-10-19)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyDISMBVVNBLHGRV-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.24
Rot. Bonds6

About 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine

1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1342707) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1342707
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O4S/c22-21(23)18-8-4-7-17(13-18)14-19-9-11-20(12-10-19)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyDISMBVVNBLHGRV-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'}

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Related Compounds

1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
1-((3-Nitrophenyl)methyl)-4-(phenylmethyl)piperidine
CID 1377160
1-(2-Fluorophenyl)-4-(3-nitrobenzenecarbothioyl)piperazine
CID 934301
1-(1-Benzylpiperidin-4-yl)-4-[(2-nitrophenyl)sulfonyl]piperazine
CID 2902453
1-((3-Nitrophenyl)methyl)-4-phenylpiperazine
CID 765516
(4-(4-Fluorophenyl)piperazin-1-yl)(3-nitrophenyl)methanethione
CID 938317
(4-Benzylpiperazin-1-yl)(4-nitrophenyl)methanethione
CID 963055

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine (CID 1342707) is 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is DISMBVVNBLHGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-21(23)18-8-4-7-17(13-18)14-19-9-11-20(12-10-19)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(3-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-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).