3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide

C10H19F3N4O3S — CID 103369649

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide
SMILESCS(=O)(=O)N1CCC(NCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O3S/c1-21(19,20)17-4-2-7(3-5-17)15-6-8(9(14)16-18)10(11,12)13/h7-8,15,18H,2-6H2,1H3,(H2,14,16)
InChIKeyZVRBVYIZXVPOEU-UHFFFAOYSA-N
MW332.35 g/mol
LogP-0.08
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide (PubChem CID 103369649) has the molecular formula C10H19F3N4O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide
PubChem CID103369649
Molecular FormulaC10H19F3N4O3S
Molecular Weight332.35 g/mol
Exact Mass332.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide
SMILESCS(=O)(=O)N1CCC(NCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O3S/c1-21(19,20)17-4-2-7(3-5-17)15-6-8(9(14)16-18)10(11,12)13/h7-8,15,18H,2-6H2,1H3,(H2,14,16)
InChIKeyZVRBVYIZXVPOEU-UHFFFAOYSA-N
XLogP-0.08
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 77002498
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
CID 77012599
2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369743
3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide
CID 106339635
4-(difluoromethylsulfonylamino)-N'-hydroxy-1-methylpiperidine-4-carboximidamide
CID 112495618
N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]butanimidamide
CID 64329368
N'-hydroxy-4-[(1-methylsulfonylpiperidin-4-yl)amino]butanimidamide
CID 64329790
N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide
CID 77027354
N'-hydroxy-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide
CID 77027355
N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]butanimidamide
CID 77027356
N'-hydroxy-5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanimidamide
CID 77027566
N'-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethanimidamide
CID 77027567

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide (CID 103369649) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide is CS(=O)(=O)N1CCC(NCC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide?
The InChIKey is ZVRBVYIZXVPOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O3S/c1-21(19,20)17-4-2-7(3-5-17)15-6-8(9(14)16-18)10(11,12)13/h7-8,15,18H,2-6H2,1H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide has a molecular weight of 332.35 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).