ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate

C13H20N2O4S — CID 64576918

IUPACethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-2-19-13(16)7-4-8-15-20(17,18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,2,4,7-8,10,14H2,1H3
InChIKeySSMBBJHIHUWLRZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.03
Rot. Bonds8

About ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate

ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate (PubChem CID 64576918) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
PubChem CID64576918
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-2-19-13(16)7-4-8-15-20(17,18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,2,4,7-8,10,14H2,1H3
InChIKeySSMBBJHIHUWLRZ-UHFFFAOYSA-N
XLogP1.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
ethyl 4-[(4-aminophenyl)methylsulfonylamino]butanoate
CID 64575379
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
CID 107814647
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate
CID 58942884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate (CID 64576918) is ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate?
The InChIKey is SSMBBJHIHUWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-19-13(16)7-4-8-15-20(17,18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,2,4,7-8,10,14H2,1H3.
What are the key properties of ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate?
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate has a molecular weight of 300.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate is sourced from PubChem (CID 64576918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).