1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

C16H16Cl2FN3O4S — CID 120764720

IUPAC1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H15ClFN3O4S.ClH/c17-12-4-5-14(21(22)23)16(9-12)26(24,25)20-7-6-19-10-15(20)11-2-1-3-13(18)8-11;/h1-5,8-9,15,19H,6-7,10H2;1H
InChIKeyORIVQYLYBIIBTJ-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.14
Rot. Bonds4

About 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (PubChem CID 120764720) has the molecular formula C16H16Cl2FN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
PubChem CID120764720
Molecular FormulaC16H16Cl2FN3O4S
Molecular Weight436.29 g/mol
Exact Mass435.02
IUPAC Name1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H15ClFN3O4S.ClH/c17-12-4-5-14(21(22)23)16(9-12)26(24,25)20-7-6-19-10-15(20)11-2-1-3-13(18)8-11;/h1-5,8-9,15,19H,6-7,10H2;1H
InChIKeyORIVQYLYBIIBTJ-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.14
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

2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
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
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-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764493
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
5-chloro-3-[2-(3-chlorophenyl)piperazin-1-yl]sulfonylpyridin-2-amine;hydrochloride
CID 120776773

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (CID 120764720) is 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The InChIKey is ORIVQYLYBIIBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O4S.ClH/c17-12-4-5-14(21(22)23)16(9-12)26(24,25)20-7-6-19-10-15(20)11-2-1-3-13(18)8-11;/h1-5,8-9,15,19H,6-7,10H2;1H.
What are the key properties of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride has a molecular weight of 436.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 120764720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).