3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C20H21F3N4O5S — CID 15993096

IUPAC3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)15-3-1-4-16(13-15)24-19(28)7-8-25-9-11-26(12-10-25)33(31,32)18-6-2-5-17(14-18)27(29)30/h1-6,13-14H,7-12H2,(H,24,28)
InChIKeyBPKBFAGXXFDEEA-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.95
Rot. Bonds7

About 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 15993096) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID15993096
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)15-3-1-4-16(13-15)24-19(28)7-8-25-9-11-26(12-10-25)33(31,32)18-6-2-5-17(14-18)27(29)30/h1-6,13-14H,7-12H2,(H,24,28)
InChIKeyBPKBFAGXXFDEEA-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102551
N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560016
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
CID 15995999
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53064004
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
3-(4-methylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 110343225
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 15993096) is 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BPKBFAGXXFDEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c21-20(22,23)15-3-1-4-16(13-15)24-19(28)7-8-25-9-11-26(12-10-25)33(31,32)18-6-2-5-17(14-18)27(29)30/h1-6,13-14H,7-12H2,(H,24,28).
What are the key properties of 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 486.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 15993096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).