[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C18H21N3O8S3 — CID 5021338

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1
InChIInChI=1S/C18H21N3O8S3/c19-31(24,25)15-3-1-2-13(10-15)20-16(22)12-29-17(23)11-14-4-5-18(30-14)32(26,27)21-6-8-28-9-7-21/h1-5,10H,6-9,11-12H2,(H,20,22)(H2,19,24,25)
InChIKeyMYSMYDPYXUIKDE-UHFFFAOYSA-N
MW503.58 g/mol
LogP0.14
Rot. Bonds8

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 5021338) has the molecular formula C18H21N3O8S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID5021338
Molecular FormulaC18H21N3O8S3
Molecular Weight503.58 g/mol
Exact Mass503.05
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1
InChIInChI=1S/C18H21N3O8S3/c19-31(24,25)15-3-1-2-13(10-15)20-16(22)12-29-17(23)11-14-4-5-18(30-14)32(26,27)21-6-8-28-9-7-21/h1-5,10H,6-9,11-12H2,(H,20,22)(H2,19,24,25)
InChIKeyMYSMYDPYXUIKDE-UHFFFAOYSA-N
XLogP0.14
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 5021338) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is MYSMYDPYXUIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8S3/c19-31(24,25)15-3-1-2-13(10-15)20-16(22)12-29-17(23)11-14-4-5-18(30-14)32(26,27)21-6-8-28-9-7-21/h1-5,10H,6-9,11-12H2,(H,20,22)(H2,19,24,25).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 503.58 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 5021338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).