2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C20H22N2O5S2 — CID 2378674

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(OC)cc3)nc2c1
InChIInChI=1S/C20H22N2O5S2/c1-3-29(24,25)16-8-9-18-17(12-16)22-20(27-18)28-13-19(23)21-11-10-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeySOYLAGSYFJMXDT-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.08
Rot. Bonds9

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 2378674) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID2378674
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(OC)cc3)nc2c1
InChIInChI=1S/C20H22N2O5S2/c1-3-29(24,25)16-8-9-18-17(12-16)22-20(27-18)28-13-19(23)21-11-10-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeySOYLAGSYFJMXDT-UHFFFAOYSA-N
XLogP3.08
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 2378674) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(OC)cc3)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is SOYLAGSYFJMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-3-29(24,25)16-8-9-18-17(12-16)22-20(27-18)28-13-19(23)21-11-10-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2378674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).