[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C18H17N3O6S2 — CID 5185901

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H17N3O6S2/c19-29(25,26)12-7-5-11(6-8-12)20-16(22)10-27-17(23)9-15-18(24)21-13-3-1-2-4-14(13)28-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)(H2,19,25,26)
InChIKeyBYPKJSIKIQKUCI-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.32
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 5185901) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID5185901
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H17N3O6S2/c19-29(25,26)12-7-5-11(6-8-12)20-16(22)10-27-17(23)9-15-18(24)21-13-3-1-2-4-14(13)28-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)(H2,19,25,26)
InChIKeyBYPKJSIKIQKUCI-UHFFFAOYSA-N
XLogP1.32
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 5185901) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is BYPKJSIKIQKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c19-29(25,26)12-7-5-11(6-8-12)20-16(22)10-27-17(23)9-15-18(24)21-13-3-1-2-4-14(13)28-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)(H2,19,25,26).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 435.48 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 5185901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).