ethyl 2-(3-amino-4-sulfamoylanilino)propanoate

C11H17N3O4S — CID 79466894

IUPACethyl 2-(3-amino-4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)7(2)14-8-4-5-10(9(12)6-8)19(13,16)17/h4-7,14H,3,12H2,1-2H3,(H2,13,16,17)
InChIKeyCJGRJCCUKPOFNB-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.28
Rot. Bonds5

About ethyl 2-(3-amino-4-sulfamoylanilino)propanoate

ethyl 2-(3-amino-4-sulfamoylanilino)propanoate (PubChem CID 79466894) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 2-(3-amino-4-sulfamoylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-amino-4-sulfamoylanilino)propanoate
PubChem CID79466894
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nameethyl 2-(3-amino-4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)7(2)14-8-4-5-10(9(12)6-8)19(13,16)17/h4-7,14H,3,12H2,1-2H3,(H2,13,16,17)
InChIKeyCJGRJCCUKPOFNB-UHFFFAOYSA-N
XLogP0.28
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
CID 79467002
2-amino-4-(1-methoxypropan-2-ylamino)benzenesulfonamide
CID 79466776
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329
ethyl 2-[4-(ethylsulfamoyl)anilino]propanoate
CID 61499285
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
2-amino-4-[1-(furan-2-yl)ethylamino]benzenesulfonamide
CID 79466885
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
2-amino-4-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 79467494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-4-sulfamoylanilino)propanoate?
The IUPAC name of ethyl 2-(3-amino-4-sulfamoylanilino)propanoate (CID 79466894) is ethyl 2-(3-amino-4-sulfamoylanilino)propanoate.
What is the SMILES notation for ethyl 2-(3-amino-4-sulfamoylanilino)propanoate?
The canonical SMILES for ethyl 2-(3-amino-4-sulfamoylanilino)propanoate is CCOC(=O)C(C)Nc1ccc(S(N)(=O)=O)c(N)c1.
What is the InChIKey of ethyl 2-(3-amino-4-sulfamoylanilino)propanoate?
The InChIKey is CJGRJCCUKPOFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-18-11(15)7(2)14-8-4-5-10(9(12)6-8)19(13,16)17/h4-7,14H,3,12H2,1-2H3,(H2,13,16,17).
What are the key properties of ethyl 2-(3-amino-4-sulfamoylanilino)propanoate?
ethyl 2-(3-amino-4-sulfamoylanilino)propanoate has a molecular weight of 287.34 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-4-sulfamoylanilino)propanoate is sourced from PubChem (CID 79466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).