2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride

C16H17ClFN3O4S — CID 120764840

IUPAC2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H16FN3O4S.ClH/c17-13-5-3-4-12(10-13)15-11-18-8-9-19(15)25(23,24)16-7-2-1-6-14(16)20(21)22;/h1-7,10,15,18H,8-9,11H2;1H
InChIKeyCRYROTQBXIAQSK-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.49
Rot. Bonds4

About 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride

2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 120764840) has the molecular formula C16H17ClFN3O4S and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID120764840
Molecular FormulaC16H17ClFN3O4S
Molecular Weight401.85 g/mol
Exact Mass401.06
IUPAC Name2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H16FN3O4S.ClH/c17-13-5-3-4-12(10-13)15-11-18-8-9-19(15)25(23,24)16-7-2-1-6-14(16)20(21)22;/h1-7,10,15,18H,8-9,11H2;1H
InChIKeyCRYROTQBXIAQSK-UHFFFAOYSA-N
XLogP2.49
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764493
1-(2-nitrophenyl)sulfonylpiperazin-2-ol
CID 174480928
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 120764643
1-cyclopropylsulfonyl-2-(3-fluorophenyl)piperazine
CID 120764492

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 120764840) is 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride is Cl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is CRYROTQBXIAQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S.ClH/c17-13-5-3-4-12(10-13)15-11-18-8-9-19(15)25(23,24)16-7-2-1-6-14(16)20(21)22;/h1-7,10,15,18H,8-9,11H2;1H.
What are the key properties of 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 401.85 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120764840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).