1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride

C11H11ClF3N3O5S — CID 68798537

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5S.ClH/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18;/h1-2,5,15H,3-4,6H2;1H
InChIKeyLJVWYSPFSVRRFH-UHFFFAOYSA-N
MW389.74 g/mol
LogP1.16
Rot. Bonds3

About 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride

1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride (PubChem CID 68798537) has the molecular formula C11H11ClF3N3O5S and a molecular weight of 389.74 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
PubChem CID68798537
Molecular FormulaC11H11ClF3N3O5S
Molecular Weight389.74 g/mol
Exact Mass389.01
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5S.ClH/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18;/h1-2,5,15H,3-4,6H2;1H
InChIKeyLJVWYSPFSVRRFH-UHFFFAOYSA-N
XLogP1.16
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 51.16
H-Bond Donors ≤ 51
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

N-Hydroxy-2-[(4-nitro-benzyl)-(4-trifluoromethyl-benzenesulfonyl)-amino]-acetamide
CID 44326406
3-{[(2-Nitrophenyl)sulfonyl]amino}-5-(trifluoromethyl)hydropyridin-2-one
CID 1530879
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 10210148
2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 21036991
2-[(2-Methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid
CID 22222363
N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 22222383
N-[2-(2-Nitro-4-trifluoromethyl-benzenesulfonylamino)-ethyl]-glycine ethyl ester
CID 22222389
1-(4-Fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 22222422
1-[2-Nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
CID 22222425
1-(2-Nitro-4-trifluoromethyl-benzenesulfonyl)-4-[(thymin-1-yl)-acetyl]-piperazin-2-one
CID 22222433
1-Methyl-4-(2-nitro-4-(trifluoromethyl)phenylsulfonyl)piperazine
CID 68463407
1-(4-nitro-benzenesulfonyl)-piperazin-2-one HCl salt
CID 68798853

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride (CID 68798537) is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride is Cl.O=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is LJVWYSPFSVRRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O5S.ClH/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18;/h1-2,5,15H,3-4,6H2;1H.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 389.74 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 68798537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).