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

C17H18ClN3O4S — CID 2867473

IUPAC1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O4S/c18-16-12-15(21(22)23)6-7-17(16)19-8-10-20(11-9-19)26(24,25)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyNIMQBTSYKLRPMR-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.90
Rot. Bonds5

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

1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine (PubChem CID 2867473) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine
PubChem CID2867473
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O4S/c18-16-12-15(21(22)23)6-7-17(16)19-8-10-20(11-9-19)26(24,25)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyNIMQBTSYKLRPMR-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
4-(2-Chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887865
Thiomorpholine, 4-(4-(2-(2,6-dichloro-4-nitrophenyl)diazenyl)phenyl)-, 1,1-dioxide
CID 87275
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
1-(3-Chlorophenyl)-4-[(2-phenylvinyl)sulfonyl]piperazine
CID 2138975
1-Benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
CID 2905951
1-(2-Chloro-6-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2913909
1-(3-Chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1019725
1-[(4-Chlorophenyl)sulfonyl]-4-(4-nitrophenyl)piperazine
CID 2834841
1-(3-Chlorobenzyl)-4-(4-nitrophenyl)piperazine
CID 2838608
1-[(4-Chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838153
1-(3-Chlorophenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 763367

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine (CID 2867473) is 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine?
The InChIKey is NIMQBTSYKLRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-16-12-15(21(22)23)6-7-17(16)19-8-10-20(11-9-19)26(24,25)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzylsulfonyl-4-(2-chloro-4-nitrophenyl)piperazine?
1-benzylsulfonyl-4-(2-chloro-4-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-4-nitrophenyl)piperazine is sourced from PubChem (CID 2867473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).