[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C22H21ClN4O5S — CID 27026958

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N(C)c2ccccc21
InChIInChI=1S/C22H21ClN4O5S/c1-25(33(30,31)16-10-8-15(23)9-11-16)13-21(29)32-14-20(28)17(12-24)22-26(2)18-6-4-5-7-19(18)27(22)3/h4-11H,13-14H2,1-3H3
InChIKeyKPSKTLSNVQQBIP-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.39
Rot. Bonds7

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 27026958) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID27026958
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N(C)c2ccccc21
InChIInChI=1S/C22H21ClN4O5S/c1-25(33(30,31)16-10-8-15(23)9-11-16)13-21(29)32-14-20(28)17(12-24)22-26(2)18-6-4-5-7-19(18)27(22)3/h4-11H,13-14H2,1-3H3
InChIKeyKPSKTLSNVQQBIP-UHFFFAOYSA-N
XLogP2.39
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4002334
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 40778693
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
CID 56548031
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42980926
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 5042859
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42967329
(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 27026958) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN1C(=C(C#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is KPSKTLSNVQQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-25(33(30,31)16-10-8-15(23)9-11-16)13-21(29)32-14-20(28)17(12-24)22-26(2)18-6-4-5-7-19(18)27(22)3/h4-11H,13-14H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 488.95 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 27026958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).