[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate

C23H21N5O5S — CID 24530924

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)N(C)c2ccccc21
InChIInChI=1S/C23H21N5O5S/c1-27-19-6-3-4-7-20(19)28(2)22(27)18(14-25)21(29)15-33-23(30)16-8-10-17(11-9-16)34(31,32)26-13-5-12-24/h3-4,6-11,26H,5,13,15H2,1-2H3
InChIKeyFFSBVLPKFWMRIB-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.93
Rot. Bonds8

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 24530924) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID24530924
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)N(C)c2ccccc21
InChIInChI=1S/C23H21N5O5S/c1-27-19-6-3-4-7-20(19)28(2)22(27)18(14-25)21(29)15-33-23(30)16-8-10-17(11-9-16)34(31,32)26-13-5-12-24/h3-4,6-11,26H,5,13,15H2,1-2H3
InChIKeyFFSBVLPKFWMRIB-UHFFFAOYSA-N
XLogP1.93
TPSA143.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
CID 55547010
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 35425804
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43050957

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 24530924) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate is CN1C(=C(C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is FFSBVLPKFWMRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-27-19-6-3-4-7-20(19)28(2)22(27)18(14-25)21(29)15-33-23(30)16-8-10-17(11-9-16)34(31,32)26-13-5-12-24/h3-4,6-11,26H,5,13,15H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 479.52 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 24530924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).