[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid

C13H27N3O4S — CID 167383393

IUPAC[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid
SMILESCC(C)(NCS(=O)(=O)O)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N3O4S/c1-12(2,3)16-8-6-15(7-9-16)11(17)13(4,5)14-10-21(18,19)20/h14H,6-10H2,1-5H3,(H,18,19,20)
InChIKeyROOUDQSMOQDSPI-UHFFFAOYSA-N
MW321.44 g/mol
LogP0.14
Rot. Bonds4

About [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid

[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid (PubChem CID 167383393) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid
PubChem CID167383393
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid
SMILESCC(C)(NCS(=O)(=O)O)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N3O4S/c1-12(2,3)16-8-6-15(7-9-16)11(17)13(4,5)14-10-21(18,19)20/h14H,6-10H2,1-5H3,(H,18,19,20)
InChIKeyROOUDQSMOQDSPI-UHFFFAOYSA-N
XLogP0.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid?
The IUPAC name of [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid (CID 167383393) is [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid.
What is the SMILES notation for [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid?
The canonical SMILES for [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid is CC(C)(NCS(=O)(=O)O)C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid?
The InChIKey is ROOUDQSMOQDSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-12(2,3)16-8-6-15(7-9-16)11(17)13(4,5)14-10-21(18,19)20/h14H,6-10H2,1-5H3,(H,18,19,20).
What are the key properties of [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid?
[[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid has a molecular weight of 321.44 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-tert-butylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]methanesulfonic acid is sourced from PubChem (CID 167383393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).