[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate

C12H24N3O4S- — CID 167383599

IUPAC[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate
SMILESCC(C)N1CCN(C(=O)C(C)(C)NCS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)14-5-7-15(8-6-14)11(16)12(3,4)13-9-20(17,18)19/h10,13H,5-9H2,1-4H3,(H,17,18,19)/p-1
InChIKeyKFJKRZIWYXDZPK-UHFFFAOYSA-M
MW306.41 g/mol
LogP-0.59
Rot. Bonds5

About [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate

[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate (PubChem CID 167383599) has the molecular formula C12H24N3O4S- and a molecular weight of 306.41 g/mol. Its IUPAC name is [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate.

Molecular Properties

Compound Name[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate
PubChem CID167383599
Molecular FormulaC12H24N3O4S-
Molecular Weight306.41 g/mol
Exact Mass306.15
IUPAC Name[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate
SMILESCC(C)N1CCN(C(=O)C(C)(C)NCS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)14-5-7-15(8-6-14)11(16)12(3,4)13-9-20(17,18)19/h10,13H,5-9H2,1-4H3,(H,17,18,19)/p-1
InChIKeyKFJKRZIWYXDZPK-UHFFFAOYSA-M
XLogP-0.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate?
The IUPAC name of [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate (CID 167383599) is [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate.
What is the SMILES notation for [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate?
The canonical SMILES for [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate is CC(C)N1CCN(C(=O)C(C)(C)NCS(=O)(=O)[O-])CC1.
What is the InChIKey of [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate?
The InChIKey is KFJKRZIWYXDZPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25N3O4S/c1-10(2)14-5-7-15(8-6-14)11(16)12(3,4)13-9-20(17,18)19/h10,13H,5-9H2,1-4H3,(H,17,18,19)/p-1.
What are the key properties of [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate?
[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate has a molecular weight of 306.41 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate is sourced from PubChem (CID 167383599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).