1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine

C17H16F3N3O4S — CID 2894729

IUPAC1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)28(26,27)14-6-7-15(16(12-14)23(24)25)22-10-8-21(9-11-22)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyQTEQGCVJXJVIAE-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine

1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine (PubChem CID 2894729) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine
PubChem CID2894729
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)28(26,27)14-6-7-15(16(12-14)23(24)25)22-10-8-21(9-11-22)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyQTEQGCVJXJVIAE-UHFFFAOYSA-N
XLogP3.21
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.21
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

Nitralin
CID 20848
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
4-Piperidino-3-nitrophenyl sulfone
CID 286033
CB29 (derivative 5)
CID 5035142
N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
CID 2852917
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668
N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7963347
4-(dipropylamino)-N-methyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 11282001
3-Nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide
CID 4841448
1-{2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}piperidine
CID 2836148
1-Methyl-4-(2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)piperazine
CID 2894785

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine (CID 2894729) is 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine?
The InChIKey is QTEQGCVJXJVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-17(19,20)28(26,27)14-6-7-15(16(12-14)23(24)25)22-10-8-21(9-11-22)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine?
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine has a molecular weight of 415.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine is sourced from PubChem (CID 2894729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).