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

C18H17N3O7S2 — CID 23738367

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc2c1
InChIInChI=1S/C18H17N3O7S2/c1-3-30(25,26)12-5-7-15-14(9-12)20-18(28-15)29-10-17(22)19-13-6-4-11(21(23)24)8-16(13)27-2/h4-9H,3,10H2,1-2H3,(H,19,22)
InChIKeyLFYAUALUKHVYJP-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.27
Rot. Bonds8

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

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 23738367) has the molecular formula C18H17N3O7S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID23738367
Molecular FormulaC18H17N3O7S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc2c1
InChIInChI=1S/C18H17N3O7S2/c1-3-30(25,26)12-5-7-15-14(9-12)20-18(28-15)29-10-17(22)19-13-6-4-11(21(23)24)8-16(13)27-2/h4-9H,3,10H2,1-2H3,(H,19,22)
InChIKeyLFYAUALUKHVYJP-UHFFFAOYSA-N
XLogP3.27
TPSA141.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
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-(4-iodo-2-methylphenyl)acetamide
CID 23932573
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
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
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 5201245
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 4694006
N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
CID 8708602
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 23738367) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is LFYAUALUKHVYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S2/c1-3-30(25,26)12-5-7-15-14(9-12)20-18(28-15)29-10-17(22)19-13-6-4-11(21(23)24)8-16(13)27-2/h4-9H,3,10H2,1-2H3,(H,19,22).
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 451.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 23738367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).