3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide

C19H19N3O6S — CID 43002166

IUPAC3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H19N3O6S/c1-2-10-20-29(25,26)14-7-5-6-13(11-14)18(23)21-22-19(24)17-12-27-15-8-3-4-9-16(15)28-17/h2-9,11,17,20H,1,10,12H2,(H,21,23)(H,22,24)
InChIKeyBITBFWRQYVCMRG-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.75
Rot. Bonds6

About 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide

3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 43002166) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID43002166
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H19N3O6S/c1-2-10-20-29(25,26)14-7-5-6-13(11-14)18(23)21-22-19(24)17-12-27-15-8-3-4-9-16(15)28-17/h2-9,11,17,20H,1,10,12H2,(H,21,23)(H,22,24)
InChIKeyBITBFWRQYVCMRG-UHFFFAOYSA-N
XLogP0.75
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 42885295
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9085488
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide (CID 43002166) is 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BITBFWRQYVCMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-2-10-20-29(25,26)14-7-5-6-13(11-14)18(23)21-22-19(24)17-12-27-15-8-3-4-9-16(15)28-17/h2-9,11,17,20H,1,10,12H2,(H,21,23)(H,22,24).
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide?
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 43002166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).