ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate

C16H27N3O4SSi — CID 171825047

IUPACethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(N)c(N2CC[Si](C)(C)CC2)c1
InChIInChI=1S/C16H27N3O4SSi/c1-4-23-16(20)12-24(21,22)18-13-5-6-14(17)15(11-13)19-7-9-25(2,3)10-8-19/h5-6,11,18H,4,7-10,12,17H2,1-3H3
InChIKeyXGOBRTDSLAHALH-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate

ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate (PubChem CID 171825047) has the molecular formula C16H27N3O4SSi and a molecular weight of 385.56 g/mol. Its IUPAC name is ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate
PubChem CID171825047
Molecular FormulaC16H27N3O4SSi
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(N)c(N2CC[Si](C)(C)CC2)c1
InChIInChI=1S/C16H27N3O4SSi/c1-4-23-16(20)12-24(21,22)18-13-5-6-14(17)15(11-13)19-7-9-25(2,3)10-8-19/h5-6,11,18H,4,7-10,12,17H2,1-3H3
InChIKeyXGOBRTDSLAHALH-UHFFFAOYSA-N
XLogP2.10
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
CID 63900518
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
6-[(2-ethoxy-2-oxoethyl)sulfonylamino]pyridine-3-carboxylic acid
CID 61456601
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170950389
6-[(2-ethoxy-2-oxoethyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63642577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate (CID 171825047) is ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(N)c(N2CC[Si](C)(C)CC2)c1.
What is the InChIKey of ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate?
The InChIKey is XGOBRTDSLAHALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4SSi/c1-4-23-16(20)12-24(21,22)18-13-5-6-14(17)15(11-13)19-7-9-25(2,3)10-8-19/h5-6,11,18H,4,7-10,12,17H2,1-3H3.
What are the key properties of ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate?
ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate has a molecular weight of 385.56 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 171825047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).