1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

C17H18ClN3O4S — CID 1364744

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H18ClN3O4S/c18-15-4-6-17(7-5-15)26(24,25)20-10-8-19(9-11-20)13-14-2-1-3-16(12-14)21(22)23/h1-7,12H,8-11,13H2
InChIKeyCBUFPTTWGUUFPL-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.75
Rot. Bonds5

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

1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1364744) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1364744
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H18ClN3O4S/c18-15-4-6-17(7-5-15)26(24,25)20-10-8-19(9-11-20)13-14-2-1-3-16(12-14)21(22)23/h1-7,12H,8-11,13H2
InChIKeyCBUFPTTWGUUFPL-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-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (CID 1364744) is 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is CBUFPTTWGUUFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-15-4-6-17(7-5-15)26(24,25)20-10-8-19(9-11-20)13-14-2-1-3-16(12-14)21(22)23/h1-7,12H,8-11,13H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
1-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine 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-(4-chlorophenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1364744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).