4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

C20H21F3N4O5S — CID 17192965

IUPAC4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)15-2-1-3-17(14-15)25-10-12-26(13-11-25)19(28)8-9-24-33(31,32)18-6-4-16(5-7-18)27(29)30/h1-7,14,24H,8-13H2
InChIKeyJNTOARWCFZCHRN-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.63
Rot. Bonds7

About 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 17192965) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID17192965
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)15-2-1-3-17(14-15)25-10-12-26(13-11-25)19(28)8-9-24-33(31,32)18-6-4-16(5-7-18)27(29)30/h1-7,14,24H,8-13H2
InChIKeyJNTOARWCFZCHRN-UHFFFAOYSA-N
XLogP2.63
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.63
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

4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
3-chloro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 33233825
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55848575
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
4-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 31688731
N-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24608650
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (CID 17192965) is 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is JNTOARWCFZCHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c21-20(22,23)15-2-1-3-17(14-15)25-10-12-26(13-11-25)19(28)8-9-24-33(31,32)18-6-4-16(5-7-18)27(29)30/h1-7,14,24H,8-13H2.
What are the key properties of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 486.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 17192965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).