2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid

C11H13NO6S — CID 136549742

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cccc2c1OCCCO2
InChIInChI=1S/C11H13NO6S/c13-10(14)7-12-19(15,16)9-4-1-3-8-11(9)18-6-2-5-17-8/h1,3-4,12H,2,5-7H2,(H,13,14)
InChIKeyDDCXYBFCGHMQQR-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.21
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid (PubChem CID 136549742) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
PubChem CID136549742
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cccc2c1OCCCO2
InChIInChI=1S/C11H13NO6S/c13-10(14)7-12-19(15,16)9-4-1-3-8-11(9)18-6-2-5-17-8/h1,3-4,12H,2,5-7H2,(H,13,14)
InChIKeyDDCXYBFCGHMQQR-UHFFFAOYSA-N
XLogP0.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid (CID 136549742) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)c1cccc2c1OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid?
The InChIKey is DDCXYBFCGHMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-10(14)7-12-19(15,16)9-4-1-3-8-11(9)18-6-2-5-17-8/h1,3-4,12H,2,5-7H2,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid has a molecular weight of 287.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid is sourced from PubChem (CID 136549742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).