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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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).