1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine

C17H18ClN3O4S — CID 3119302

IUPAC1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C17H18ClN3O4S/c18-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyZZMAQXQYAFQFBB-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.75
Rot. Bonds5

About 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine

1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine (PubChem CID 3119302) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine
PubChem CID3119302
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C17H18ClN3O4S/c18-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyZZMAQXQYAFQFBB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-chloro-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine (CID 3119302) is 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is ZZMAQXQYAFQFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine?
1-benzyl-4-(2-chloro-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 395.87 g/mol, XLogP of 2.75, 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-chloro-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 3119302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).