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

C18H27F3N4O2S — CID 109376541

IUPACN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2S/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-8-15-4-6-16(7-5-15)28(3,26)27/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyAJIWGTKWDYICIC-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.78
Rot. Bonds5

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

N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376541) has the molecular formula C18H27F3N4O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376541
Molecular FormulaC18H27F3N4O2S
Molecular Weight420.50 g/mol
Exact Mass420.18
IUPAC NameN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2S/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-8-15-4-6-16(7-5-15)28(3,26)27/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyAJIWGTKWDYICIC-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376541) is N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is AJIWGTKWDYICIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-8-15-4-6-16(7-5-15)28(3,26)27/h4-7,14H,8-13H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 420.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).