2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide

C13H21N3O3S — CID 43578983

IUPAC2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C13H21N3O3S/c1-3-16(9-13(17)15-2)20(18,19)10-12-7-5-4-6-11(12)8-14/h4-7H,3,8-10,14H2,1-2H3,(H,15,17)
InChIKeyGRVXCMZHNYNCEE-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.04
Rot. Bonds7

About 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide

2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide (PubChem CID 43578983) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide
PubChem CID43578983
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C13H21N3O3S/c1-3-16(9-13(17)15-2)20(18,19)10-12-7-5-4-6-11(12)8-14/h4-7H,3,8-10,14H2,1-2H3,(H,15,17)
InChIKeyGRVXCMZHNYNCEE-UHFFFAOYSA-N
XLogP0.04
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]acetamide
CID 103101696
2-[ethyl-[(2-methylphenyl)methylsulfonyl]amino]acetamide
CID 15118177
1-[2-(aminomethyl)phenyl]-N,N-bis(2-methoxyethyl)methanesulfonamide
CID 43588640
1-[2-(aminomethyl)phenyl]-N-butan-2-yl-N-ethylmethanesulfonamide
CID 43274531
2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
CID 43375339
1-[2-(aminomethyl)phenyl]-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879483
2-[ethyl-[3-(methylsulfamoyl)phenyl]sulfonylamino]-N-methylacetamide
CID 49240452
2-[2-(aminomethyl)phenyl]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 81317526
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
2-[(4-amino-2,6-dimethylphenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 79589101
1-[2-(aminomethyl)phenyl]-N-cyclopentyl-N-ethylmethanesulfonamide
CID 43541147
2-(aminomethyl)-N,N-diethylbenzenesulfonamide
CID 16783834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide (CID 43578983) is 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)S(=O)(=O)Cc1ccccc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide?
The InChIKey is GRVXCMZHNYNCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-16(9-13(17)15-2)20(18,19)10-12-7-5-4-6-11(12)8-14/h4-7H,3,8-10,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide?
2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide has a molecular weight of 299.40 g/mol, XLogP of 0.04, 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]-N-methylacetamide is sourced from PubChem (CID 43578983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).