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

C19H26N2O4S2 — CID 23761832

IUPACN-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCCCCC3)nc2c1
InChIInChI=1S/C19H26N2O4S2/c1-2-27(23,24)15-10-11-17-16(12-15)21-19(25-17)26-13-18(22)20-14-8-6-4-3-5-7-9-14/h10-12,14H,2-9,13H2,1H3,(H,20,22)
InChIKeyPKUCFGRTYOCAQU-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.94
Rot. Bonds6

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

N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 23761832) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID23761832
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC NameN-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCCCCC3)nc2c1
InChIInChI=1S/C19H26N2O4S2/c1-2-27(23,24)15-10-11-17-16(12-15)21-19(25-17)26-13-18(22)20-14-8-6-4-3-5-7-9-14/h10-12,14H,2-9,13H2,1H3,(H,20,22)
InChIKeyPKUCFGRTYOCAQU-UHFFFAOYSA-N
XLogP3.94
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
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
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112779921
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-(2-phenylethyl)acetamide
CID 2383742
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 23761832) is N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCCCCC3)nc2c1.
What is the InChIKey of N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is PKUCFGRTYOCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-2-27(23,24)15-10-11-17-16(12-15)21-19(25-17)26-13-18(22)20-14-8-6-4-3-5-7-9-14/h10-12,14H,2-9,13H2,1H3,(H,20,22).
What are the key properties of N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 410.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23761832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).