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

C18H19NO8S — CID 17478954

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19NO8S/c1-24-15-9-12(18(20)21)13(10-16(15)25-2)19-28(22,23)11-4-5-14-17(8-11)27-7-3-6-26-14/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyGZFAFCFYBDIYQK-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.36
Rot. Bonds6

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid (PubChem CID 17478954) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid
PubChem CID17478954
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19NO8S/c1-24-15-9-12(18(20)21)13(10-16(15)25-2)19-28(22,23)11-4-5-14-17(8-11)27-7-3-6-26-14/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyGZFAFCFYBDIYQK-UHFFFAOYSA-N
XLogP2.36
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid (CID 17478954) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid is COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is GZFAFCFYBDIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-24-15-9-12(18(20)21)13(10-16(15)25-2)19-28(22,23)11-4-5-14-17(8-11)27-7-3-6-26-14/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 409.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 17478954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).