ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

C22H27ClN2O5S — CID 30394625

IUPACethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-6-30-21(27)18-12-9-16(13-19(18)23)24-20(26)14-25(31(5,28)29)17-10-7-15(8-11-17)22(2,3)4/h7-13H,6,14H2,1-5H3,(H,24,26)
InChIKeyNJGYMIUNJOUHBT-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.22
Rot. Bonds7

About ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (PubChem CID 30394625) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
PubChem CID30394625
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Nameethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-6-30-21(27)18-12-9-16(13-19(18)23)24-20(26)14-25(31(5,28)29)17-10-7-15(8-11-17)22(2,3)4/h7-13H,6,14H2,1-5H3,(H,24,26)
InChIKeyNJGYMIUNJOUHBT-UHFFFAOYSA-N
XLogP4.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
N-(4-tert-butylphenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 113153927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (CID 30394625) is ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The InChIKey is NJGYMIUNJOUHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-6-30-21(27)18-12-9-16(13-19(18)23)24-20(26)14-25(31(5,28)29)17-10-7-15(8-11-17)22(2,3)4/h7-13H,6,14H2,1-5H3,(H,24,26).
What are the key properties of ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate has a molecular weight of 466.99 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 30394625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).