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

C18H28F3IN4O2S — CID 109376540

IUPACN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2S.HI/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);1H
InChIKeyPHQPUTWTSROALI-UHFFFAOYSA-N
MW548.41 g/mol
LogP2.39
Rot. Bonds5

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

N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376540) has the molecular formula C18H28F3IN4O2S and a molecular weight of 548.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376540
Molecular FormulaC18H28F3IN4O2S
Molecular Weight548.41 g/mol
Exact Mass548.09
IUPAC NameN'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2S.HI/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);1H
InChIKeyPHQPUTWTSROALI-UHFFFAOYSA-N
XLogP2.39
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 52.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376540) is N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PHQPUTWTSROALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S.HI/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);1H.
What are the key properties of N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.41 g/mol, XLogP of 2.39, 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;hydroiodide is sourced from PubChem (CID 109376540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).