N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H27F3N4O2S — CID 109376383

IUPACN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2S/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21/h5-8,14H,4,9-13H2,1-3H3,(H,22,23)
InChIKeyGXNUYVMUQLFBBR-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.12
Rot. Bonds5

About N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376383) has the molecular formula C18H27F3N4O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376383
Molecular FormulaC18H27F3N4O2S
Molecular Weight420.50 g/mol
Exact Mass420.18
IUPAC NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2S/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21/h5-8,14H,4,9-13H2,1-3H3,(H,22,23)
InChIKeyGXNUYVMUQLFBBR-UHFFFAOYSA-N
XLogP2.12
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide
CID 67273590
4-[3-[(2,6-Difluoro-4-methylsulfonylphenyl)methyl]imidazolidin-1-yl]piperidine
CID 123614836
1-[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazol-4-yl]methyl]-N-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 142173022
6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-5-(trifluoromethyl)piperazin-2-amine
CID 156169611
N-[(6-fluoropiperidin-3-yl)methyl]-4-methyl-6-(4-methylsulfonylphenyl)piperazin-2-amine
CID 156169704
3-fluoro-6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)piperazin-2-amine
CID 156169770
1-cyclooctyl-N-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)piperazin-2-amine
CID 156169772
N-[(5-fluoropiperidin-2-yl)methyl]-6-(4-methylsulfonylphenyl)piperazin-2-amine
CID 156169808
6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-imine
CID 156170008
N-[(6-butyl-5-fluoropiperidin-2-yl)methyl]-6-(4-methylsulfonylphenyl)piperazin-2-amine
CID 156170125
6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine
CID 156650361
N-[(5-fluoro-2,3,4,5-tetrahydropyridin-2-yl)methyl]-6-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-2-amine
CID 156650414

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376383) is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GXNUYVMUQLFBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21/h5-8,14H,4,9-13H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 420.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).