2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C17H18FN3O4S — CID 120764989

IUPAC2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H18FN3O4S/c1-12-5-6-15(21(22)23)10-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)9-13/h2-6,9-10,16,19H,7-8,11H2,1H3
InChIKeyPKWAMIXBHFRXBY-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.38
Rot. Bonds4

About 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 120764989) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID120764989
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H18FN3O4S/c1-12-5-6-15(21(22)23)10-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)9-13/h2-6,9-10,16,19H,7-8,11H2,1H3
InChIKeyPKWAMIXBHFRXBY-UHFFFAOYSA-N
XLogP2.38
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.38
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-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
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
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
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
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-3-methoxybenzonitrile
CID 120876754

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 120764989) is 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is PKWAMIXBHFRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-12-5-6-15(21(22)23)10-17(12)26(24,25)20-8-7-19-11-16(20)13-3-2-4-14(18)9-13/h2-6,9-10,16,19H,7-8,11H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 379.41 g/mol, XLogP of 2.38, 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-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 120764989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).