ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate

C21H23N3O4S — CID 54413341

IUPACethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C21H23N3O4S/c1-4-28-20(25)13-17(15-8-6-5-7-9-15)16-10-11-18-19(12-16)24(21(22)23-18)29(26,27)14(2)3/h5-14H,4H2,1-3H3,(H2,22,23)
InChIKeyVVRMLVBUHPSFOX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.20
Rot. Bonds6

About ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate

ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate (PubChem CID 54413341) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
PubChem CID54413341
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C21H23N3O4S/c1-4-28-20(25)13-17(15-8-6-5-7-9-15)16-10-11-18-19(12-16)24(21(22)23-18)29(26,27)14(2)3/h5-14H,4H2,1-3H3,(H2,22,23)
InChIKeyVVRMLVBUHPSFOX-UHFFFAOYSA-N
XLogP3.20
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate 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

cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 13286506
(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
CID 70272387
5-methyl-6-[(Z)-1-phenylprop-1-enyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 163798643
4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(3-fluorophenyl)but-3-en-2-one
CID 54099417
ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
CID 12837956
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(3-fluorophenyl)methanone
CID 515243
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(4-fluorophenyl)methanone
CID 10522586
5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 102331376
2-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-2-phenylacetamide
CID 510470
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate
CID 69213024
1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
CID 6479384

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate (CID 54413341) is ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate is CCOC(=O)C=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The InChIKey is VVRMLVBUHPSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-28-20(25)13-17(15-8-6-5-7-9-15)16-10-11-18-19(12-16)24(21(22)23-18)29(26,27)14(2)3/h5-14H,4H2,1-3H3,(H2,22,23).
What are the key properties of ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 54413341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).