3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide

C13H21N3O4S — CID 119324497

IUPAC3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
SMILESCOCCNS(=O)(=O)c1cccc(CNC(=O)CCN)c1
InChIInChI=1S/C13H21N3O4S/c1-20-8-7-16-21(18,19)12-4-2-3-11(9-12)10-15-13(17)5-6-14/h2-4,9,16H,5-8,10,14H2,1H3,(H,15,17)
InChIKeyBONUJRMREHQLNI-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.42
Rot. Bonds9

About 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide

3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide (PubChem CID 119324497) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
PubChem CID119324497
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
SMILESCOCCNS(=O)(=O)c1cccc(CNC(=O)CCN)c1
InChIInChI=1S/C13H21N3O4S/c1-20-8-7-16-21(18,19)12-4-2-3-11(9-12)10-15-13(17)5-6-14/h2-4,9,16H,5-8,10,14H2,1H3,(H,15,17)
InChIKeyBONUJRMREHQLNI-UHFFFAOYSA-N
XLogP-0.42
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.42
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

3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide;hydrochloride
CID 119296315
3-(2-aminophenyl)-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 120610760
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylbutanamide;hydrochloride
CID 120500865
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
N-(2-aminoethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119382099
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122031524
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide (CID 119324497) is 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide is COCCNS(=O)(=O)c1cccc(CNC(=O)CCN)c1.
What is the InChIKey of 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide?
The InChIKey is BONUJRMREHQLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-20-8-7-16-21(18,19)12-4-2-3-11(9-12)10-15-13(17)5-6-14/h2-4,9,16H,5-8,10,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide?
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide has a molecular weight of 315.40 g/mol, XLogP of -0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide is sourced from PubChem (CID 119324497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).