2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride

C17H19ClFN3O4S — CID 120764998

IUPAC2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C17H18FN3O4S.ClH/c1-12-9-15(21(22)23)5-6-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)10-13;/h2-6,9-10,16,19H,7-8,11H2,1H3;1H
InChIKeyAMHJDEBBWNXFFM-UHFFFAOYSA-N
MW415.87 g/mol
LogP2.80
Rot. Bonds4

About 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride

2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 120764998) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID120764998
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C17H18FN3O4S.ClH/c1-12-9-15(21(22)23)5-6-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)10-13;/h2-6,9-10,16,19H,7-8,11H2,1H3;1H
InChIKeyAMHJDEBBWNXFFM-UHFFFAOYSA-N
XLogP2.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 52.80
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-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
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
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764493
2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-1,3-thiazole;hydrochloride
CID 120764447
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 120764998) is 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is AMHJDEBBWNXFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S.ClH/c1-12-9-15(21(22)23)5-6-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)10-13;/h2-6,9-10,16,19H,7-8,11H2,1H3;1H.
What are the key properties of 2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 415.87 g/mol, XLogP of 2.80, 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-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).