1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine

C15H14ClFN4O4S — CID 2799446

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C15H14ClFN4O4S/c16-13-9-12(2-3-14(13)17)26(24,25)20-7-5-19(6-8-20)15-4-1-11(10-18-15)21(22)23/h1-4,9-10H,5-8H2
InChIKeyMXINXFMGACLIIY-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine (PubChem CID 2799446) has the molecular formula C15H14ClFN4O4S and a molecular weight of 400.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
PubChem CID2799446
Molecular FormulaC15H14ClFN4O4S
Molecular Weight400.82 g/mol
Exact Mass400.04
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C15H14ClFN4O4S/c16-13-9-12(2-3-14(13)17)26(24,25)20-7-5-19(6-8-20)15-4-1-11(10-18-15)21(22)23/h1-4,9-10H,5-8H2
InChIKeyMXINXFMGACLIIY-UHFFFAOYSA-N
XLogP2.29
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Arylsulfonylpiperazine, 20
CID 44237024
4-Chloro-1-((4-(2-pyridyl)piperazinyl)sulfonyl)benzene
CID 785520
1-(4-Methylbenzenesulfonyl)-4-(3-nitropyridin-2-yl)piperazine
CID 9111347
Arylsulfonylpiperazine, 15
CID 44237020
1-(3-Chlorophenyl)-4-(6-nitropyridin-3-yl)piperazine
CID 4781021
4-(3-Nitro-pyridin-2-ylamino)-benzenesulfonamide
CID 2842433
1-(3-Nitro-benzenesulfonyl)-4-pyridin-2-yl-piperazine
CID 3128179
1-(3-Chlorophenyl)-4-(5-nitropyridin-2-yl)piperazine
CID 3426066
2,5-dichloro-N'-{5-nitro-2-pyridinyl}benzenesulfonohydrazide
CID 7230554
1-(4-Nitrobenzenesulfonyl)-4-(pyridin-2-yl)piperazine
CID 766883
4-chloro-N-[6-(4-methylpiperazino)-3-pyridinyl]benzenesulfonamide
CID 2768256
1-(2-Nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine (CID 2799446) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is MXINXFMGACLIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O4S/c16-13-9-12(2-3-14(13)17)26(24,25)20-7-5-19(6-8-20)15-4-1-11(10-18-15)21(22)23/h1-4,9-10H,5-8H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 400.82 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 2799446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).