[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

C19H19F3N4O6S — CID 24531915

IUPAC[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F3N4O6S/c1-23-17-7-2-13(26(28)29)12-16(17)18(27)24-8-10-25(11-9-24)33(30,31)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12,23H,8-11H2,1H3
InChIKeyXPGXXDLEHXBPNC-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.68
Rot. Bonds6

About [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 24531915) has the molecular formula C19H19F3N4O6S and a molecular weight of 488.44 g/mol. Its IUPAC name is [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID24531915
Molecular FormulaC19H19F3N4O6S
Molecular Weight488.44 g/mol
Exact Mass488.10
IUPAC Name[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F3N4O6S/c1-23-17-7-2-13(26(28)29)12-16(17)18(27)24-8-10-25(11-9-24)33(30,31)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12,23H,8-11H2,1H3
InChIKeyXPGXXDLEHXBPNC-UHFFFAOYSA-N
XLogP2.68
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
furan-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531914
2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46654951

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 24531915) is [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is XPGXXDLEHXBPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O6S/c1-23-17-7-2-13(26(28)29)12-16(17)18(27)24-8-10-25(11-9-24)33(30,31)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12,23H,8-11H2,1H3.
What are the key properties of [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 488.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).