ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

C18H17ClF2N2O5S — CID 46764450

IUPACethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H17ClF2N2O5S/c1-3-28-18(25)13-8-11(4-6-14(13)19)22-17(24)10-23(29(2,26)27)12-5-7-15(20)16(21)9-12/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyPOXNECZHDLYDJO-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 46764450) has the molecular formula C18H17ClF2N2O5S and a molecular weight of 446.86 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID46764450
Molecular FormulaC18H17ClF2N2O5S
Molecular Weight446.86 g/mol
Exact Mass446.05
IUPAC Nameethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H17ClF2N2O5S/c1-3-28-18(25)13-8-11(4-6-14(13)19)22-17(24)10-23(29(2,26)27)12-5-7-15(20)16(21)9-12/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyPOXNECZHDLYDJO-UHFFFAOYSA-N
XLogP3.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
N-(3,5-dichlorophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)acetamide
CID 9173126
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 53280757
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 46764450) is ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is POXNECZHDLYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O5S/c1-3-28-18(25)13-8-11(4-6-14(13)19)22-17(24)10-23(29(2,26)27)12-5-7-15(20)16(21)9-12/h4-9H,3,10H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 446.86 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 46764450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).