1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate

C13H22F3N5O4S — CID 164579929

IUPAC1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESCn1cc(C(NS(N)(=O)=O)C2CCC[NH+](C)C2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H21N5O2S.C2HF3O2/c1-15-5-3-4-9(7-15)11(14-19(12,17)18)10-6-13-16(2)8-10;3-2(4,5)1(6)7/h6,8-9,11,14H,3-5,7H2,1-2H3,(H2,12,17,18);(H,6,7)
InChIKeyNXSVQOHYHXXDME-UHFFFAOYSA-N
MW401.41 g/mol
LogP-2.52
Rot. Bonds4

About 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate

1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 164579929) has the molecular formula C13H22F3N5O4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID164579929
Molecular FormulaC13H22F3N5O4S
Molecular Weight401.41 g/mol
Exact Mass401.13
IUPAC Name1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESCn1cc(C(NS(N)(=O)=O)C2CCC[NH+](C)C2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H21N5O2S.C2HF3O2/c1-15-5-3-4-9(7-15)11(14-19(12,17)18)10-6-13-16(2)8-10;3-2(4,5)1(6)7/h6,8-9,11,14H,3-5,7H2,1-2H3,(H2,12,17,18);(H,6,7)
InChIKeyNXSVQOHYHXXDME-UHFFFAOYSA-N
XLogP-2.52
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 5-2.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

{[1-ethyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methyl}(methyl)amine
CID 64067740
(2R,5S)-5-[1-(2,2-difluoropropyl)pyrazol-4-yl]-2-methylpiperidine
CID 145069957
4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 146279203
Tert-butyl 4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402214
tert-butyl (3R,4R)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402216
tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146423576
2-(1-Methylpyrazol-4-yl)-5-(trifluoromethyl)piperidine
CID 64458073
2-(1-Methylpyrazol-4-yl)-3-(trifluoromethyl)piperidine
CID 64458472
2-(1-Propylpyrazol-4-yl)-5-(trifluoromethyl)piperidine
CID 64459078
2-(1-Propylpyrazol-4-yl)-3-(trifluoromethyl)piperidine
CID 64459478
2-(1-Ethylpyrazol-4-yl)-5-(trifluoromethyl)piperidine
CID 64460285
2-(1-Ethylpyrazol-4-yl)-3-(trifluoromethyl)piperidine
CID 64460487

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate (CID 164579929) is 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate is Cn1cc(C(NS(N)(=O)=O)C2CCC[NH+](C)C2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is NXSVQOHYHXXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S.C2HF3O2/c1-15-5-3-4-9(7-15)11(14-19(12,17)18)10-6-13-16(2)8-10;3-2(4,5)1(6)7/h6,8-9,11,14H,3-5,7H2,1-2H3,(H2,12,17,18);(H,6,7).
What are the key properties of 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate?
1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 401.41 g/mol, XLogP of -2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 164579929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).