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

C14H28F3N5O2S — CID 109377025

IUPACN-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H28F3N5O2S/c1-11(14(15,16)17)21-6-8-22(9-7-21)12(18-4)19-10-13(2,3)20-25(5,23)24/h11,20H,6-10H2,1-5H3,(H,18,19)
InChIKeyLXVDGALGSFOKRH-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.46
Rot. Bonds5

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

N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377025) has the molecular formula C14H28F3N5O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377025
Molecular FormulaC14H28F3N5O2S
Molecular Weight387.47 g/mol
Exact Mass387.19
IUPAC NameN-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H28F3N5O2S/c1-11(14(15,16)17)21-6-8-22(9-7-21)12(18-4)19-10-13(2,3)20-25(5,23)24/h11,20H,6-10H2,1-5H3,(H,18,19)
InChIKeyLXVDGALGSFOKRH-UHFFFAOYSA-N
XLogP0.46
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.46
H-Bond Donors ≤ 52
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-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376225
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376992
N'-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376142
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377145
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111784313
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate
CID 109377153
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111780415
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192

Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377025) is N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(C)(C)NS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is LXVDGALGSFOKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O2S/c1-11(14(15,16)17)21-6-8-22(9-7-21)12(18-4)19-10-13(2,3)20-25(5,23)24/h11,20H,6-10H2,1-5H3,(H,18,19).
What are the key properties of N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 387.47 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).