1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

C21H22F3N3O4S — CID 2971673

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-8-19(20(14-17)27(28)29)25-9-11-26(12-10-25)32(30,31)18-7-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2
InChIKeyZPEOIKJUMNGXOB-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.00
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (PubChem CID 2971673) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
PubChem CID2971673
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-8-19(20(14-17)27(28)29)25-9-11-26(12-10-25)32(30,31)18-7-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2
InChIKeyZPEOIKJUMNGXOB-UHFFFAOYSA-N
XLogP4.00
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (CID 2971673) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The InChIKey is ZPEOIKJUMNGXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-8-19(20(14-17)27(28)29)25-9-11-26(12-10-25)32(30,31)18-7-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine has a molecular weight of 469.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is sourced from PubChem (CID 2971673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).