ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate

C20H20N2O6S2 — CID 2378985

IUPACethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIInChI=1S/C20H20N2O6S2/c1-3-27-19(24)13-5-7-14(8-6-13)21-18(23)12-29-20-22-16-11-15(30(25,26)4-2)9-10-17(16)28-20/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyLVSDYHUGMRPEAO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2378985) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2378985
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Nameethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIInChI=1S/C20H20N2O6S2/c1-3-27-19(24)13-5-7-14(8-6-13)21-18(23)12-29-20-22-16-11-15(30(25,26)4-2)9-10-17(16)28-20/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyLVSDYHUGMRPEAO-UHFFFAOYSA-N
XLogP3.53
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 4573662
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 23932573
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 38112974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2378985) is ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is LVSDYHUGMRPEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-3-27-19(24)13-5-7-14(8-6-13)21-18(23)12-29-20-22-16-11-15(30(25,26)4-2)9-10-17(16)28-20/h5-11H,3-4,12H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2378985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).