N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide

C21H23N3O5S2 — CID 16534664

IUPACN-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2c1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)17-9-10-19-18(12-17)23-21(29-19)30-13-20(26)22-16-8-6-7-15(11-16)14(3)25/h6-12H,4-5,13H2,1-3H3,(H,22,26)
InChIKeyLGGLHXCNYHDCQT-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.79
Rot. Bonds9

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

N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide (PubChem CID 16534664) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
PubChem CID16534664
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2c1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)17-9-10-19-18(12-17)23-21(29-19)30-13-20(26)22-16-8-6-7-15(11-16)14(3)25/h6-12H,4-5,13H2,1-3H3,(H,22,26)
InChIKeyLGGLHXCNYHDCQT-UHFFFAOYSA-N
XLogP3.79
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2340845
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
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-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 9076180
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4689194
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide (CID 16534664) is N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The InChIKey is LGGLHXCNYHDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)17-9-10-19-18(12-17)23-21(29-19)30-13-20(26)22-16-8-6-7-15(11-16)14(3)25/h6-12H,4-5,13H2,1-3H3,(H,22,26).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16534664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).