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

C17H18FN3O4S — CID 120764749

IUPAC2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4S/c1-12-9-15(5-6-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)10-13/h2-6,9-10,17,19H,7-8,11H2,1H3
InChIKeyQCNYDTFXZJAPAP-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.38
Rot. Bonds4

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

2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine (PubChem CID 120764749) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
PubChem CID120764749
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4S/c1-12-9-15(5-6-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)10-13/h2-6,9-10,17,19H,7-8,11H2,1H3
InChIKeyQCNYDTFXZJAPAP-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

1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
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-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764493
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine (CID 120764749) is 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine is Cc1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine?
The InChIKey is QCNYDTFXZJAPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-12-9-15(5-6-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)10-13/h2-6,9-10,17,19H,7-8,11H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine?
2-(3-fluorophenyl)-1-(3-methyl-4-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-(3-methyl-4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 120764749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).