[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate

C9H15ClN2O4S — CID 91104944

IUPAC[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate
SMILESCC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1
InChIInChI=1S/C9H15ClN2O4S/c1-7(13)12-5-3-8(4-6-12)9(10)11-16-17(2,14)15/h11H,3-6H2,1-2H3
InChIKeyPDGIMPDNUWKQOQ-UHFFFAOYSA-N
MW282.75 g/mol
LogP0.56
Rot. Bonds3

About [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate

[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate (PubChem CID 91104944) has the molecular formula C9H15ClN2O4S and a molecular weight of 282.75 g/mol. Its IUPAC name is [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate.

Molecular Properties

Compound Name[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate
PubChem CID91104944
Molecular FormulaC9H15ClN2O4S
Molecular Weight282.75 g/mol
Exact Mass282.04
IUPAC Name[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate
SMILESCC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1
InChIInChI=1S/C9H15ClN2O4S/c1-7(13)12-5-3-8(4-6-12)9(10)11-16-17(2,14)15/h11H,3-6H2,1-2H3
InChIKeyPDGIMPDNUWKQOQ-UHFFFAOYSA-N
XLogP0.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate?
The IUPAC name of [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate (CID 91104944) is [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate.
What is the SMILES notation for [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate?
The canonical SMILES for [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate is CC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1.
What is the InChIKey of [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate?
The InChIKey is PDGIMPDNUWKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O4S/c1-7(13)12-5-3-8(4-6-12)9(10)11-16-17(2,14)15/h11H,3-6H2,1-2H3.
What are the key properties of [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate?
[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate has a molecular weight of 282.75 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate is sourced from PubChem (CID 91104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).