4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one

C16H25NO4S — CID 173108914

IUPAC4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one
SMILESCC(C)CN1CCC(=O)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H17NO.C7H8O3S/c1-8(2)7-10-5-3-9(11)4-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h8H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyRNRMBZYTHZSIJT-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.55
Rot. Bonds3

About 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one

4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one (PubChem CID 173108914) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one
PubChem CID173108914
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one
SMILESCC(C)CN1CCC(=O)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H17NO.C7H8O3S/c1-8(2)7-10-5-3-9(11)4-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h8H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyRNRMBZYTHZSIJT-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 175784876
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one?
The IUPAC name of 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one (CID 173108914) is 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one is CC(C)CN1CCC(=O)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one?
The InChIKey is RNRMBZYTHZSIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C7H8O3S/c1-8(2)7-10-5-3-9(11)4-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h8H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one?
4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one has a molecular weight of 327.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one is sourced from PubChem (CID 173108914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).