1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine

C16H14ClF2N3O4S — CID 3482251

IUPAC1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C16H14ClF2N3O4S/c17-13-9-11(18)1-4-16(13)27(25,26)21-7-5-20(6-8-21)15-3-2-12(22(23)24)10-14(15)19/h1-4,9-10H,5-8H2
InChIKeyKIQSJQTYGHUGPQ-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.04
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine

1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine (PubChem CID 3482251) has the molecular formula C16H14ClF2N3O4S and a molecular weight of 417.82 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
PubChem CID3482251
Molecular FormulaC16H14ClF2N3O4S
Molecular Weight417.82 g/mol
Exact Mass417.04
IUPAC Name1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C16H14ClF2N3O4S/c17-13-9-11(18)1-4-16(13)27(25,26)21-7-5-20(6-8-21)15-3-2-12(22(23)24)10-14(15)19/h1-4,9-10H,5-8H2
InChIKeyKIQSJQTYGHUGPQ-UHFFFAOYSA-N
XLogP3.04
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.04
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'}

Analyze 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 133271623
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine (CID 3482251) is 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c(F)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The InChIKey is KIQSJQTYGHUGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O4S/c17-13-9-11(18)1-4-16(13)27(25,26)21-7-5-20(6-8-21)15-3-2-12(22(23)24)10-14(15)19/h1-4,9-10H,5-8H2.
What are the key properties of 1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine?
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine has a molecular weight of 417.82 g/mol, XLogP of 3.04, 4 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)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine is sourced from PubChem (CID 3482251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).