1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine

C18H20FN3O5S — CID 46809767

IUPAC1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O5S/c1-27-18-6-5-16(12-17(18)22(23)24)28(25,26)21-9-7-20(8-10-21)13-14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyTXRKDFGXFJQQHN-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine

1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine (PubChem CID 46809767) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
PubChem CID46809767
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O5S/c1-27-18-6-5-16(12-17(18)22(23)24)28(25,26)21-9-7-20(8-10-21)13-14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyTXRKDFGXFJQQHN-UHFFFAOYSA-N
XLogP2.25
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine
CID 56550328
1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine (CID 46809767) is 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is TXRKDFGXFJQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-27-18-6-5-16(12-17(18)22(23)24)28(25,26)21-9-7-20(8-10-21)13-14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine?
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 409.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 46809767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).