2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H21F3N4O3S — CID 103369743

IUPAC2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CCCNCC(C(N)=NO)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H21F3N4O3S/c1-3-17(21(2,19)20)6-4-5-15-7-8(9(14)16-18)10(11,12)13/h8,15,18H,3-7H2,1-2H3,(H2,14,16)
InChIKeyHDYFRRVBOIGUDE-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.17
Rot. Bonds9

About 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369743) has the molecular formula C10H21F3N4O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369743
Molecular FormulaC10H21F3N4O3S
Molecular Weight334.36 g/mol
Exact Mass334.13
IUPAC Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCN(CCCNCC(C(N)=NO)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C10H21F3N4O3S/c1-3-17(21(2,19)20)6-4-5-15-7-8(9(14)16-18)10(11,12)13/h8,15,18H,3-7H2,1-2H3,(H2,14,16)
InChIKeyHDYFRRVBOIGUDE-UHFFFAOYSA-N
XLogP0.17
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanimidamide
CID 64413109
3-[difluoromethylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide
CID 76910586
3-[difluoromethylsulfonyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910766
3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910935
3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917180
3-(difluoromethylsulfonylamino)-N'-hydroxy-2-methylpropanimidamide
CID 76953316
N'-hydroxy-3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83047155
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 83058533
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 83058662
N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058806
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
CID 103369412
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanimidamide
CID 103369649

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369743) is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCN(CCCNCC(C(N)=NO)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is HDYFRRVBOIGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N4O3S/c1-3-17(21(2,19)20)6-4-5-15-7-8(9(14)16-18)10(11,12)13/h8,15,18H,3-7H2,1-2H3,(H2,14,16).
What are the key properties of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 334.36 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).