[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate

C25H21Cl2NO5S — CID 2857205

IUPAC[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESCc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21Cl2NO5S/c1-16-3-2-4-21(13-16)28(24(29)17-5-9-19(26)10-6-17)22-14-34(31,32)15-23(22)33-25(30)18-7-11-20(27)12-8-18/h2-13,22-23H,14-15H2,1H3
InChIKeyHQPCGSIGXZDWHY-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.97
Rot. Bonds5

About [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate

[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (PubChem CID 2857205) has the molecular formula C25H21Cl2NO5S and a molecular weight of 518.42 g/mol. Its IUPAC name is [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
PubChem CID2857205
Molecular FormulaC25H21Cl2NO5S
Molecular Weight518.42 g/mol
Exact Mass517.05
IUPAC Name[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESCc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21Cl2NO5S/c1-16-3-2-4-21(13-16)28(24(29)17-5-9-19(26)10-6-17)22-14-34(31,32)15-23(22)33-25(30)18-7-11-20(27)12-8-18/h2-13,22-23H,14-15H2,1H3
InChIKeyHQPCGSIGXZDWHY-UHFFFAOYSA-N
XLogP4.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate with MolForge

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3562938
[2-[Benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 4881963
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 3409589
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 3271963
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 4539190
[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate
CID 4624063
(4-Anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate
CID 3554301
[(3R,4R)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 1242744
[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 1242746
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 1401016
4-[(2-fluorophenyl)-N-(4-methylphenyl)carbonylamino]-1,1-dioxothiolan-3-yl 2-f luorobenzoate
CID 3116301
[4-(4-Chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 3490231

Frequently Asked Questions

What is the IUPAC name of [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (CID 2857205) is [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The InChIKey is HQPCGSIGXZDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5S/c1-16-3-2-4-21(13-16)28(24(29)17-5-9-19(26)10-6-17)22-14-34(31,32)15-23(22)33-25(30)18-7-11-20(27)12-8-18/h2-13,22-23H,14-15H2,1H3.
What are the key properties of [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
[4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate has a molecular weight of 518.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-chlorobenzoyl)-3-methylanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 2857205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).