[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate

C16H16N2O8S — CID 55643961

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)o1
InChIInChI=1S/C16H16N2O8S/c17-27(21,22)15-6-5-13(26-15)16(20)24-9-14(19)18-7-10-8-23-11-3-1-2-4-12(11)25-10/h1-6,10H,7-9H2,(H,18,19)(H2,17,21,22)
InChIKeyLXDLDCIVJCBDCG-UHFFFAOYSA-N
MW396.38 g/mol
LogP0.04
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate (PubChem CID 55643961) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
PubChem CID55643961
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)o1
InChIInChI=1S/C16H16N2O8S/c17-27(21,22)15-6-5-13(26-15)16(20)24-9-14(19)18-7-10-8-23-11-3-1-2-4-12(11)25-10/h1-6,10H,7-9H2,(H,18,19)(H2,17,21,22)
InChIKeyLXDLDCIVJCBDCG-UHFFFAOYSA-N
XLogP0.04
TPSA147.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986679
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7432898
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7532422
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7432274
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate (CID 55643961) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate is NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)o1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The InChIKey is LXDLDCIVJCBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c17-27(21,22)15-6-5-13(26-15)16(20)24-9-14(19)18-7-10-8-23-11-3-1-2-4-12(11)25-10/h1-6,10H,7-9H2,(H,18,19)(H2,17,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55643961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).