[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C23H17F2N3O3S — CID 2379257

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H17F2N3O3S/c24-23(25)32-17-11-9-16(10-12-17)27-20-8-4-2-6-18(20)22(30)31-14-21(29)28-19-7-3-1-5-15(19)13-26/h1-12,23,27H,14H2,(H,28,29)
InChIKeyOQZJVRPGJFPZQW-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.41
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2379257) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2379257
Molecular FormulaC23H17F2N3O3S
Molecular Weight453.47 g/mol
Exact Mass453.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H17F2N3O3S/c24-23(25)32-17-11-9-16(10-12-17)27-20-8-4-2-6-18(20)22(30)31-14-21(29)28-19-7-3-1-5-15(19)13-26/h1-12,23,27H,14H2,(H,28,29)
InChIKeyOQZJVRPGJFPZQW-UHFFFAOYSA-N
XLogP5.41
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2099371
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557
ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 3988289
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2379257) is [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is OQZJVRPGJFPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c24-23(25)32-17-11-9-16(10-12-17)27-20-8-4-2-6-18(20)22(30)31-14-21(29)28-19-7-3-1-5-15(19)13-26/h1-12,23,27H,14H2,(H,28,29).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 453.47 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2379257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).