(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C17H16BrNO6S2 — CID 574006

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16BrNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2
InChIKeyHSJZEAYQPWJVNC-UHFFFAOYSA-N
MW474.35 g/mol
LogP2.57
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 574006) has the molecular formula C17H16BrNO6S2 and a molecular weight of 474.35 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID574006
Molecular FormulaC17H16BrNO6S2
Molecular Weight474.35 g/mol
Exact Mass472.96
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16BrNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2
InChIKeyHSJZEAYQPWJVNC-UHFFFAOYSA-N
XLogP2.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631773
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 16596227
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4302428
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 23851542
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2462527

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 574006) is (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)c1cccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HSJZEAYQPWJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 474.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 574006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).