2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide

C12H19N3O3S — CID 103101696

IUPAC2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C12H19N3O3S/c1-2-15(8-12(14)16)19(17,18)9-11-6-4-3-5-10(11)7-13/h3-6H,2,7-9,13H2,1H3,(H2,14,16)
InChIKeyGTJMRDZOXPXBEN-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.22
Rot. Bonds7

About 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide

2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide (PubChem CID 103101696) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide
PubChem CID103101696
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C12H19N3O3S/c1-2-15(8-12(14)16)19(17,18)9-11-6-4-3-5-10(11)7-13/h3-6H,2,7-9,13H2,1H3,(H2,14,16)
InChIKeyGTJMRDZOXPXBEN-UHFFFAOYSA-N
XLogP-0.22
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide (CID 103101696) is 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide.
What is the SMILES notation for 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The canonical SMILES for 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide is CCN(CC(N)=O)S(=O)(=O)Cc1ccccc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The InChIKey is GTJMRDZOXPXBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-15(8-12(14)16)19(17,18)9-11-6-4-3-5-10(11)7-13/h3-6H,2,7-9,13H2,1H3,(H2,14,16).
What are the key properties of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide has a molecular weight of 285.37 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide is sourced from PubChem (CID 103101696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).