1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine

C17H17F2N3O4S — CID 8771280

IUPAC1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C17H17F2N3O4S/c18-14-3-6-17(16(19)11-14)27(25,26)21-9-7-20(8-10-21)12-13-1-4-15(5-2-13)22(23)24/h1-6,11H,7-10,12H2
InChIKeyAXGGMPHBONTXLB-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.38
Rot. Bonds5

About 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine

1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 8771280) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID8771280
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C17H17F2N3O4S/c18-14-3-6-17(16(19)11-14)27(25,26)21-9-7-20(8-10-21)12-13-1-4-15(5-2-13)22(23)24/h1-6,11H,7-10,12H2
InChIKeyAXGGMPHBONTXLB-UHFFFAOYSA-N
XLogP2.38
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.38
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

1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 52697129
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 3482251
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine (CID 8771280) is 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is AXGGMPHBONTXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c18-14-3-6-17(16(19)11-14)27(25,26)21-9-7-20(8-10-21)12-13-1-4-15(5-2-13)22(23)24/h1-6,11H,7-10,12H2.
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 397.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 8771280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).