1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

C17H17ClFN3O4S — CID 4771145

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C17H17ClFN3O4S/c18-17-10-14(19)5-4-13(17)12-20-6-8-21(9-7-20)27(25,26)16-3-1-2-15(11-16)22(23)24/h1-5,10-11H,6-9,12H2
InChIKeyYBUCHZKSAKLWGT-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 4771145) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID4771145
Molecular FormulaC17H17ClFN3O4S
Molecular Weight413.86 g/mol
Exact Mass413.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C17H17ClFN3O4S/c18-17-10-14(19)5-4-13(17)12-20-6-8-21(9-7-20)27(25,26)16-3-1-2-15(11-16)22(23)24/h1-5,10-11H,6-9,12H2
InChIKeyYBUCHZKSAKLWGT-UHFFFAOYSA-N
XLogP2.89
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.89
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-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (CID 4771145) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is YBUCHZKSAKLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c18-17-10-14(19)5-4-13(17)12-20-6-8-21(9-7-20)27(25,26)16-3-1-2-15(11-16)22(23)24/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 413.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 4771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).