1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one

C17H26N2O4S — CID 122149188

IUPAC1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCC1CC(N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3
InChIKeyVWSSZVUTHMNOBD-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.59
Rot. Bonds6

About 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one

1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 122149188) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID122149188
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCC1CC(N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3
InChIKeyVWSSZVUTHMNOBD-UHFFFAOYSA-N
XLogP1.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
CID 124682725
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
CID 124693823
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
3-[3-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-oxopropoxy]benzamide
CID 124691675

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one (CID 122149188) is 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one is CC1CC(N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is VWSSZVUTHMNOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3.
What are the key properties of 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 122149188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).