ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate

C18H18N2O6S2 — CID 2338636

IUPACethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1
InChIInChI=1S/C18H18N2O6S2/c1-3-25-17(21)11-27-18-19-14-10-12(8-9-16(14)26-18)28(22,23)20-13-6-4-5-7-15(13)24-2/h4-10,20H,3,11H2,1-2H3
InChIKeyXTWZQCAARXQWPR-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.29
Rot. Bonds8

About ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate (PubChem CID 2338636) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate
PubChem CID2338636
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1
InChIInChI=1S/C18H18N2O6S2/c1-3-25-17(21)11-27-18-19-14-10-12(8-9-16(14)26-18)28(22,23)20-13-6-4-5-7-15(13)24-2/h4-10,20H,3,11H2,1-2H3
InChIKeyXTWZQCAARXQWPR-UHFFFAOYSA-N
XLogP3.29
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate (CID 2338636) is ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1.
What is the InChIKey of ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate?
The InChIKey is XTWZQCAARXQWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-3-25-17(21)11-27-18-19-14-10-12(8-9-16(14)26-18)28(22,23)20-13-6-4-5-7-15(13)24-2/h4-10,20H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate has a molecular weight of 422.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2338636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).