N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide

C13H20N2O3S — CID 107366137

IUPACN-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C13H20N2O3S/c1-19(17,18)11-13(16)15(9-5-8-14)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3
InChIKeyXBXQFPRTMXIOOC-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.41
Rot. Bonds7

About N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide

N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide (PubChem CID 107366137) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
PubChem CID107366137
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C13H20N2O3S/c1-19(17,18)11-13(16)15(9-5-8-14)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3
InChIKeyXBXQFPRTMXIOOC-UHFFFAOYSA-N
XLogP0.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylpropanamide;hydrochloride
CID 120648412
2-[2-[3-aminopropyl(benzyl)amino]-2-oxoethyl]sulfanylacetamide
CID 120649057
4-amino-N-benzyl-N-propylbutanamide
CID 43588666
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
N-(3-aminopropyl)-N-benzyl-2-phenoxyacetamide;hydrochloride
CID 120649017
N-(3-aminopropyl)-N-benzyl-2-(trifluoromethylsulfanyl)acetamide
CID 120649399
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
2-amino-N-benzyl-N-(3-hydroxypropyl)acetamide
CID 139387164

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide (CID 107366137) is N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)N(CCCN)Cc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide?
The InChIKey is XBXQFPRTMXIOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-19(17,18)11-13(16)15(9-5-8-14)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide?
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide has a molecular weight of 284.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide is sourced from PubChem (CID 107366137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).