2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide

C12H19N3O4S — CID 43545869

IUPAC2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCS(=O)(=O)NCCNC(=O)COc1ccc(CN)cc1
InChIInChI=1S/C12H19N3O4S/c1-20(17,18)15-7-6-14-12(16)9-19-11-4-2-10(8-13)3-5-11/h2-5,15H,6-9,13H2,1H3,(H,14,16)
InChIKeyYKRSDECWQOMGRE-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.81
Rot. Bonds8

About 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide

2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide (PubChem CID 43545869) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide
PubChem CID43545869
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCS(=O)(=O)NCCNC(=O)COc1ccc(CN)cc1
InChIInChI=1S/C12H19N3O4S/c1-20(17,18)15-7-6-14-12(16)9-19-11-4-2-10(8-13)3-5-11/h2-5,15H,6-9,13H2,1H3,(H,14,16)
InChIKeyYKRSDECWQOMGRE-UHFFFAOYSA-N
XLogP-0.81
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 36904254
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
2-[4-(aminomethyl)phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104758382
2-[4-(aminomethyl)phenoxy]-N-[3-[methyl(propan-2-yl)amino]propyl]acetamide
CID 106033671
2-[4-[4-(aminomethyl)phenyl]phenoxy]-N-ethylacetamide
CID 43366447
2-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]acetamide
CID 16774708
2-[4-(aminomethyl)phenoxy]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 62634876
N-[2-(methanesulfonamido)ethyl]-2-(2-phenoxyethoxy)acetamide
CID 47034582
2-[4-[4-(aminomethyl)phenyl]phenoxy]-N-methylacetamide
CID 43366442
N-(2-aminoethyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 61207330
2-[4-(aminomethyl)phenoxy]-N-(cyclopentylmethyl)acetamide
CID 43370712
2-[4-(aminomethyl)phenoxy]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 62525022

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide (CID 43545869) is 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide is CS(=O)(=O)NCCNC(=O)COc1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide?
The InChIKey is YKRSDECWQOMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-20(17,18)15-7-6-14-12(16)9-19-11-4-2-10(8-13)3-5-11/h2-5,15H,6-9,13H2,1H3,(H,14,16).
What are the key properties of 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide?
2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide has a molecular weight of 301.37 g/mol, XLogP of -0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide is sourced from PubChem (CID 43545869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).