3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid

C16H15NO6S — CID 2513391

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H15NO6S/c18-16(19)11-3-1-4-12(9-11)17-24(20,21)13-5-6-14-15(10-13)23-8-2-7-22-14/h1,3-6,9-10,17H,2,7-8H2,(H,18,19)
InChIKeyRCCBBQHLTAYDIE-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.35
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid (PubChem CID 2513391) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid
PubChem CID2513391
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H15NO6S/c18-16(19)11-3-1-4-12(9-11)17-24(20,21)13-5-6-14-15(10-13)23-8-2-7-22-14/h1,3-6,9-10,17H,2,7-8H2,(H,18,19)
InChIKeyRCCBBQHLTAYDIE-UHFFFAOYSA-N
XLogP2.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid (CID 2513391) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid?
The InChIKey is RCCBBQHLTAYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-16(19)11-3-1-4-12(9-11)17-24(20,21)13-5-6-14-15(10-13)23-8-2-7-22-14/h1,3-6,9-10,17H,2,7-8H2,(H,18,19).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 2513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).