2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

C18H20N2O3S2 — CID 9322655

IUPAC2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccccc3)nc2c1
InChIInChI=1S/C18H20N2O3S2/c1-3-20(4-2)25(21,22)15-10-11-17-16(12-15)19-18(23-17)24-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyGZGFZUJRDOLPHD-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.15
Rot. Bonds7

About 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 9322655) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID9322655
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccccc3)nc2c1
InChIInChI=1S/C18H20N2O3S2/c1-3-20(4-2)25(21,22)15-10-11-17-16(12-15)19-18(23-17)24-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyGZGFZUJRDOLPHD-UHFFFAOYSA-N
XLogP4.15
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 38871508
2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 19384241
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
CID 16560317
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 2392091
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322537
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
N-benzyl-N-ethyl-2-methyl-1,3-benzoxazole-6-sulfonamide
CID 110759810

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (CID 9322655) is 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccccc3)nc2c1.
What is the InChIKey of 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GZGFZUJRDOLPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-3-20(4-2)25(21,22)15-10-11-17-16(12-15)19-18(23-17)24-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 9322655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).