3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide

C21H21F3N4O5S — CID 55907476

IUPAC3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H21F3N4O5S/c1-2-8-25-20(29)15-4-3-5-17(13-15)34(32,33)27-11-9-26(10-12-27)18-7-6-16(21(22,23)24)14-19(18)28(30)31/h2-7,13-14H,1,8-12H2,(H,25,29)
InChIKeyOCKUSNAEENKVLV-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.04
Rot. Bonds7

About 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide

3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide (PubChem CID 55907476) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
PubChem CID55907476
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H21F3N4O5S/c1-2-8-25-20(29)15-4-3-5-17(13-15)34(32,33)27-11-9-26(10-12-27)18-7-6-16(21(22,23)24)14-19(18)28(30)31/h2-7,13-14H,1,8-12H2,(H,25,29)
InChIKeyOCKUSNAEENKVLV-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 55915923
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 51121166
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
CID 36730267
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide (CID 55907476) is 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is OCKUSNAEENKVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-2-8-25-20(29)15-4-3-5-17(13-15)34(32,33)27-11-9-26(10-12-27)18-7-6-16(21(22,23)24)14-19(18)28(30)31/h2-7,13-14H,1,8-12H2,(H,25,29).
What are the key properties of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide?
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 498.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 55907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).