4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide

C16H24N2O5S — CID 120931515

IUPAC4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C16H24N2O5S/c1-24(20,21)14-4-2-13(3-5-14)23-11-8-18-15(19)16(12-17)6-9-22-10-7-16/h2-5H,6-12,17H2,1H3,(H,18,19)
InChIKeyYKBLMQGPYTWZSC-UHFFFAOYSA-N
MW356.44 g/mol
LogP0.34
Rot. Bonds7

About 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide (PubChem CID 120931515) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
PubChem CID120931515
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C16H24N2O5S/c1-24(20,21)14-4-2-13(3-5-14)23-11-8-18-15(19)16(12-17)6-9-22-10-7-16/h2-5H,6-12,17H2,1H3,(H,18,19)
InChIKeyYKBLMQGPYTWZSC-UHFFFAOYSA-N
XLogP0.34
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918344
1-amino-N-[2-(4-methylsulfonylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119320030
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
1-(aminomethyl)-N-(2-phenoxyethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119684516
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
4-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]oxane-4-carboxamide
CID 106235075
4-(aminomethyl)-N-[2-(2-ethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120930913
4-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxane-4-carboxamide
CID 114097725
2-methyl-3-(methylamino)-N-[2-(4-methylsulfonylphenoxy)ethyl]propanamide
CID 119777480
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide (CID 120931515) is 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide is CS(=O)(=O)c1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide?
The InChIKey is YKBLMQGPYTWZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-24(20,21)14-4-2-13(3-5-14)23-11-8-18-15(19)16(12-17)6-9-22-10-7-16/h2-5H,6-12,17H2,1H3,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide has a molecular weight of 356.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 120931515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).