[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

C20H20ClF2NO5S — CID 42402230

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cc1OC
InChIInChI=1S/C20H20ClF2NO5S/c1-3-8-28-18-13(21)9-12(10-15(18)27-2)19(26)29-11-17(25)24-14-6-4-5-7-16(14)30-20(22)23/h4-7,9-10,20H,3,8,11H2,1-2H3,(H,24,25)
InChIKeyHEQHMBBJZUBGQO-UHFFFAOYSA-N
MW459.90 g/mol
LogP5.25
Rot. Bonds10

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 42402230) has the molecular formula C20H20ClF2NO5S and a molecular weight of 459.90 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID42402230
Molecular FormulaC20H20ClF2NO5S
Molecular Weight459.90 g/mol
Exact Mass459.07
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cc1OC
InChIInChI=1S/C20H20ClF2NO5S/c1-3-8-28-18-13(21)9-12(10-15(18)27-2)19(26)29-11-17(25)24-14-6-4-5-7-16(14)30-20(22)23/h4-7,9-10,20H,3,8,11H2,1-2H3,(H,24,25)
InChIKeyHEQHMBBJZUBGQO-UHFFFAOYSA-N
XLogP5.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 29434502
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
3-chloro-5-methoxy-N-(2-methylphenyl)-4-propoxybenzamide
CID 4288200

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (CID 42402230) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cc1OC.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is HEQHMBBJZUBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO5S/c1-3-8-28-18-13(21)9-12(10-15(18)27-2)19(26)29-11-17(25)24-14-6-4-5-7-16(14)30-20(22)23/h4-7,9-10,20H,3,8,11H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 459.90 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 42402230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).