2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid

C17H15NO6S — CID 91254199

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15NO6S/c19-17(20)13-3-1-2-4-14(13)18-25(21,22)10-7-12-5-6-15-16(11-12)24-9-8-23-15/h1-7,10-11,18H,8-9H2,(H,19,20)
InChIKeyMHWDFLITVLQDPA-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid (PubChem CID 91254199) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid
PubChem CID91254199
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15NO6S/c19-17(20)13-3-1-2-4-14(13)18-25(21,22)10-7-12-5-6-15-16(11-12)24-9-8-23-15/h1-7,10-11,18H,8-9H2,(H,19,20)
InChIKeyMHWDFLITVLQDPA-UHFFFAOYSA-N
XLogP2.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide
CID 17419276
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid
CID 69331386
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
N-cyclopropyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]benzamide
CID 75616751
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
CID 89195200

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid (CID 91254199) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid?
The InChIKey is MHWDFLITVLQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c19-17(20)13-3-1-2-4-14(13)18-25(21,22)10-7-12-5-6-15-16(11-12)24-9-8-23-15/h1-7,10-11,18H,8-9H2,(H,19,20).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid has a molecular weight of 361.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid is sourced from PubChem (CID 91254199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).