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

C23H25N3O4S — CID 13286506

IUPACcyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(=O)OCC3CC3)c3ccccc3)cc21
InChIInChI=1S/C23H25N3O4S/c1-15(2)31(28,29)26-21-12-18(10-11-20(21)25-23(26)24)19(17-6-4-3-5-7-17)13-22(27)30-14-16-8-9-16/h3-7,10-13,15-16H,8-9,14H2,1-2H3,(H2,24,25)/b19-13+
InChIKeyQEGSZJSAAAKMIK-CPNJWEJPSA-N
MW439.54 g/mol
LogP3.59
Rot. Bonds7

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

cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate (PubChem CID 13286506) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namecyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
PubChem CID13286506
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namecyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(=O)OCC3CC3)c3ccccc3)cc21
InChIInChI=1S/C23H25N3O4S/c1-15(2)31(28,29)26-21-12-18(10-11-20(21)25-23(26)24)19(17-6-4-3-5-7-17)13-22(27)30-14-16-8-9-16/h3-7,10-13,15-16H,8-9,14H2,1-2H3,(H2,24,25)/b19-13+
InChIKeyQEGSZJSAAAKMIK-CPNJWEJPSA-N
XLogP3.59
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl (E)-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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The IUPAC name of cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate (CID 13286506) is cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The canonical SMILES for cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate is CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(=O)OCC3CC3)c3ccccc3)cc21.
What is the InChIKey of cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
The InChIKey is QEGSZJSAAAKMIK-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15(2)31(28,29)26-21-12-18(10-11-20(21)25-23(26)24)19(17-6-4-3-5-7-17)13-22(27)30-14-16-8-9-16/h3-7,10-13,15-16H,8-9,14H2,1-2H3,(H2,24,25)/b19-13+.
What are the key properties of cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate?
cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate has a molecular weight of 439.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 13286506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).