[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone

C16H24N2O4S — CID 119423276

IUPAC[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-22-10-11-23(20,21)15-4-2-14(3-5-15)16(19)18-8-6-13(12-17)7-9-18/h2-5,13H,6-12,17H2,1H3
InChIKeyKXSIZWLSIGGRFB-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.92
Rot. Bonds6

About [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone

[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone (PubChem CID 119423276) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
PubChem CID119423276
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-22-10-11-23(20,21)15-4-2-14(3-5-15)16(19)18-8-6-13(12-17)7-9-18/h2-5,13H,6-12,17H2,1H3
InChIKeyKXSIZWLSIGGRFB-UHFFFAOYSA-N
XLogP0.92
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
[4-(aminomethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone;hydrochloride
CID 119423356
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110661953
(4-chlorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150807
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 119411111
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
[4-(1-aminoethyl)piperidin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 119520336

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone (CID 119423276) is [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone is COCCS(=O)(=O)c1ccc(C(=O)N2CCC(CN)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone?
The InChIKey is KXSIZWLSIGGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-22-10-11-23(20,21)15-4-2-14(3-5-15)16(19)18-8-6-13(12-17)7-9-18/h2-5,13H,6-12,17H2,1H3.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone?
[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone has a molecular weight of 340.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 119423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).