1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine

C17H18ClN3O4S — CID 2905951

IUPAC1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(Cl)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H18ClN3O4S/c18-15-7-4-8-16(21(22)23)17(15)19-9-11-20(12-10-19)26(24,25)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyIYNYRODORPUQKD-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.90
Rot. Bonds5

About 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine

1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine (PubChem CID 2905951) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
PubChem CID2905951
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(Cl)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H18ClN3O4S/c18-15-7-4-8-16(21(22)23)17(15)19-9-11-20(12-10-19)26(24,25)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyIYNYRODORPUQKD-UHFFFAOYSA-N
XLogP2.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.90
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

RN1747
CID 5068295
1-(2-Chloro-6-nitrophenyl)-4-methylsulfonylpiperazine
CID 2888420
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
1-(3-Chlorophenyl)-4-[(2-phenylvinyl)sulfonyl]piperazine
CID 2138975
1-(2-Chloro-6-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2913909
1-(4-Chloro-2-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2941866
1-[(4-Chlorophenyl)sulfonyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2797832
1-Benzyl-4-(4-chloro-2-nitrophenyl)piperazine
CID 2842487
1-(Benzylsulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine
CID 2867473
N-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-1-phenylmethanesulfonamide
CID 561067
1-(2-Nitro-phenyl)-4-phenylmethanesulfonyl-piperazine
CID 563339
N-[2-(2-Chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 603768

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine (CID 2905951) is 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine is O=[N+]([O-])c1cccc(Cl)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine?
The InChIKey is IYNYRODORPUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-15-7-4-8-16(21(22)23)17(15)19-9-11-20(12-10-19)26(24,25)13-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine?
1-benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine has a molecular weight of 395.87 g/mol, XLogP of 2.90, 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-chloro-6-nitrophenyl)piperazine is sourced from PubChem (CID 2905951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).