1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine

C17H18FN3O5S — CID 2981141

IUPAC1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O5S/c1-26-14-4-7-16(17(12-14)21(22)23)19-8-10-20(11-9-19)27(24,25)15-5-2-13(18)3-6-15/h2-7,12H,8-11H2,1H3
InChIKeyYQVOMTPKICSLKG-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.25
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine

1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine (PubChem CID 2981141) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
PubChem CID2981141
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O5S/c1-26-14-4-7-16(17(12-14)21(22)23)19-8-10-20(11-9-19)27(24,25)15-5-2-13(18)3-6-15/h2-7,12H,8-11H2,1H3
InChIKeyYQVOMTPKICSLKG-UHFFFAOYSA-N
XLogP2.25
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 4054063
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine (CID 2981141) is 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine?
The InChIKey is YQVOMTPKICSLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-26-14-4-7-16(17(12-14)21(22)23)19-8-10-20(11-9-19)27(24,25)15-5-2-13(18)3-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine?
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine has a molecular weight of 395.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine is sourced from PubChem (CID 2981141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).