2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

C21H21F3N4O5S — CID 6211991

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H21F3N4O5S/c22-21(23,24)17-6-7-18(19(14-17)28(30)31)25-15-20(29)26-9-11-27(12-10-26)34(32,33)13-8-16-4-2-1-3-5-16/h1-8,13-14,25H,9-12,15H2/b13-8+
InChIKeyNEESKAMHNMFLEA-MDWZMJQESA-N
MW498.48 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 6211991) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID6211991
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H21F3N4O5S/c22-21(23,24)17-6-7-18(19(14-17)28(30)31)25-15-20(29)26-9-11-27(12-10-26)34(32,33)13-8-16-4-2-1-3-5-16/h1-8,13-14,25H,9-12,15H2/b13-8+
InChIKeyNEESKAMHNMFLEA-MDWZMJQESA-N
XLogP3.17
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.17
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

3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18226852
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (CID 6211991) is 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is NEESKAMHNMFLEA-MDWZMJQESA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c22-21(23,24)17-6-7-18(19(14-17)28(30)31)25-15-20(29)26-9-11-27(12-10-26)34(32,33)13-8-16-4-2-1-3-5-16/h1-8,13-14,25H,9-12,15H2/b13-8+.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 498.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 6211991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).