[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C18H19N3O8S2 — CID 23938698

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O8S2/c22-16(19-14-3-1-2-4-15(14)21(24)25)12-29-17(23)11-13-5-6-18(30-13)31(26,27)20-7-9-28-10-8-20/h1-6H,7-12H2,(H,19,22)
InChIKeyTWOXXFDNVWCGEC-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.40
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 23938698) has the molecular formula C18H19N3O8S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID23938698
Molecular FormulaC18H19N3O8S2
Molecular Weight469.50 g/mol
Exact Mass469.06
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O8S2/c22-16(19-14-3-1-2-4-15(14)21(24)25)12-29-17(23)11-13-5-6-18(30-13)31(26,27)20-7-9-28-10-8-20/h1-6H,7-12H2,(H,19,22)
InChIKeyTWOXXFDNVWCGEC-UHFFFAOYSA-N
XLogP1.40
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.40
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-oxo-2-(3-phenoxyanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23995644
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23847849
N-(2-ethylphenyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 8839489
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23880908
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 2378199
[2-(azepan-1-yl)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 3621047
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24983172
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 23770843
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
(2,6-dimethylphenyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 8765732
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2642055
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 23938698) is [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is TWOXXFDNVWCGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S2/c22-16(19-14-3-1-2-4-15(14)21(24)25)12-29-17(23)11-13-5-6-18(30-13)31(26,27)20-7-9-28-10-8-20/h1-6H,7-12H2,(H,19,22).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 469.50 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 23938698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).