N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide

C26H35F3N6O4S — CID 143561706

IUPACN'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.CN(/C=N\N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N5O3S.C11H15NO/c1-21(11-20-19)10-14(24)22-6-8-23(9-7-22)27(25,26)13-4-2-12(3-5-13)15(16,17)18;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h2-5,11H,6-10,19H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13)/b20-11-;
InChIKeyMVBHIWIXUMAMPQ-FZLYBSHOSA-N
MW584.67 g/mol
LogP2.43
Rot. Bonds9

About N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide

N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561706) has the molecular formula C26H35F3N6O4S and a molecular weight of 584.67 g/mol. Its IUPAC name is N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound NameN'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID143561706
Molecular FormulaC26H35F3N6O4S
Molecular Weight584.67 g/mol
Exact Mass584.24
IUPAC NameN'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.CN(/C=N\N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N5O3S.C11H15NO/c1-21(11-20-19)10-14(24)22-6-8-23(9-7-22)27(25,26)13-4-2-12(3-5-13)15(16,17)18;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h2-5,11H,6-10,19H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13)/b20-11-;
InChIKeyMVBHIWIXUMAMPQ-FZLYBSHOSA-N
XLogP2.43
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561211
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate
CID 89217099
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The IUPAC name of N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561706) is N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide.
What is the SMILES notation for N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The canonical SMILES for N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(C)c1ccc(CNC=O)cc1.CN(/C=N\N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The InChIKey is MVBHIWIXUMAMPQ-FZLYBSHOSA-N. The full InChI is InChI=1S/C15H20F3N5O3S.C11H15NO/c1-21(11-20-19)10-14(24)22-6-8-23(9-7-22)27(25,26)13-4-2-12(3-5-13)15(16,17)18;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h2-5,11H,6-10,19H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13)/b20-11-;.
What are the key properties of N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 584.67 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanimidamide;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).