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

C17H26F3IN4O2S — CID 109376200

IUPACN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)16(21-2)22-12-14-4-6-15(7-5-14)27(3,25)26;/h4-7,13H,8-12H2,1-3H3,(H,21,22);1H
InChIKeyBGIDRTUBNYUAPN-UHFFFAOYSA-N
MW534.39 g/mol
LogP2.35
Rot. Bonds4

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

N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376200) has the molecular formula C17H26F3IN4O2S and a molecular weight of 534.39 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376200
Molecular FormulaC17H26F3IN4O2S
Molecular Weight534.39 g/mol
Exact Mass534.08
IUPAC NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2S.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)16(21-2)22-12-14-4-6-15(7-5-14)27(3,25)26;/h4-7,13H,8-12H2,1-3H3,(H,21,22);1H
InChIKeyBGIDRTUBNYUAPN-UHFFFAOYSA-N
XLogP2.35
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 52.35
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-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376200) is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BGIDRTUBNYUAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)16(21-2)22-12-14-4-6-15(7-5-14)27(3,25)26;/h4-7,13H,8-12H2,1-3H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).