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

C16H30F3IN4O3S — CID 109376534

IUPACN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O3S.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeySCLKINBVCGFSOG-UHFFFAOYSA-N
MW542.41 g/mol
LogP1.34
Rot. Bonds4

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

N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376534) has the molecular formula C16H30F3IN4O3S and a molecular weight of 542.41 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376534
Molecular FormulaC16H30F3IN4O3S
Molecular Weight542.41 g/mol
Exact Mass542.10
IUPAC NameN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O3S.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeySCLKINBVCGFSOG-UHFFFAOYSA-N
XLogP1.34
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376098
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376099
N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376535
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376812
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376813
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377478
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377479
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377694
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377695
1-Ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475060
1-Ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636426
1-Ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636427

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376534) is N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SCLKINBVCGFSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O3S.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).