4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid

C14H28N2O4S — CID 79610716

IUPAC4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
SMILESCC(CCNCC1CCCN(S(C)(=O)=O)C1)CCC(=O)O
InChIInChI=1S/C14H28N2O4S/c1-12(5-6-14(17)18)7-8-15-10-13-4-3-9-16(11-13)21(2,19)20/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyHYDUJLYQXPVPBY-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.14
Rot. Bonds9

About 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid

4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid (PubChem CID 79610716) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
PubChem CID79610716
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
SMILESCC(CCNCC1CCCN(S(C)(=O)=O)C1)CCC(=O)O
InChIInChI=1S/C14H28N2O4S/c1-12(5-6-14(17)18)7-8-15-10-13-4-3-9-16(11-13)21(2,19)20/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyHYDUJLYQXPVPBY-UHFFFAOYSA-N
XLogP1.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79613327
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79611765
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid?
The IUPAC name of 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid (CID 79610716) is 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid is CC(CCNCC1CCCN(S(C)(=O)=O)C1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid?
The InChIKey is HYDUJLYQXPVPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-12(5-6-14(17)18)7-8-15-10-13-4-3-9-16(11-13)21(2,19)20/h12-13,15H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid?
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid has a molecular weight of 320.46 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid is sourced from PubChem (CID 79610716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).