[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C18H18ClFN2O6S2 — CID 23847849

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O6S2/c19-14-9-12(1-3-15(14)20)21-16(23)11-28-17(24)10-13-2-4-18(29-13)30(25,26)22-5-7-27-8-6-22/h1-4,9H,5-8,10-11H2,(H,21,23)
InChIKeyPXLPULVPTYIXEQ-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.29
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 23847849) has the molecular formula C18H18ClFN2O6S2 and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID23847849
Molecular FormulaC18H18ClFN2O6S2
Molecular Weight476.94 g/mol
Exact Mass476.03
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O6S2/c19-14-9-12(1-3-15(14)20)21-16(23)11-28-17(24)10-13-2-4-18(29-13)30(25,26)22-5-7-27-8-6-22/h1-4,9H,5-8,10-11H2,(H,21,23)
InChIKeyPXLPULVPTYIXEQ-UHFFFAOYSA-N
XLogP2.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 2378199
[2-oxo-2-(3-phenoxyanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23995644
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 23770843
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23880908
[2-(2-nitroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 23938698
[2-(azepan-1-yl)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 3621047
N-(3-chloro-4-fluorophenyl)-3-(5-morpholin-4-ylsulfonylthiophen-2-yl)benzamide
CID 53101574
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119265799
N'-[2-(3-fluorophenoxy)acetyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetohydrazide
CID 25161889
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 119265798

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 23847849) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is PXLPULVPTYIXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O6S2/c19-14-9-12(1-3-15(14)20)21-16(23)11-28-17(24)10-13-2-4-18(29-13)30(25,26)22-5-7-27-8-6-22/h1-4,9H,5-8,10-11H2,(H,21,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 476.94 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 23847849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).