methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate

C13H20N2O4S — CID 61107386

IUPACmethyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-3-7-15(9-13(16)19-2)20(17,18)10-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3
InChIKeyCAZKXZJUNWPXJN-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.98
Rot. Bonds7

About methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate

methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate (PubChem CID 61107386) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
PubChem CID61107386
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-3-7-15(9-13(16)19-2)20(17,18)10-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3
InChIKeyCAZKXZJUNWPXJN-UHFFFAOYSA-N
XLogP0.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
CID 80701573
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
CID 43383975
1-(3-aminophenyl)-N-cyclohexyl-N-methylmethanesulfonamide
CID 43255876
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
CID 61116214
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
methyl N-[(3-aminophenyl)methyl-ethylsulfamoyl]carbamate
CID 114461560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate (CID 61107386) is methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate?
The InChIKey is CAZKXZJUNWPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-7-15(9-13(16)19-2)20(17,18)10-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9-10,14H2,1-2H3.
What are the key properties of methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate?
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate has a molecular weight of 300.38 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate is sourced from PubChem (CID 61107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).