4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide

C25H23FN2O5S — CID 55976656

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H23FN2O5S/c1-2-13-28(17-19-5-3-4-6-22(19)26)25(29)18-7-9-20(10-8-18)27-34(30,31)21-11-12-23-24(16-21)33-15-14-32-23/h2-12,16,27H,1,13-15,17H2
InChIKeyGTDIDMZTDXPSAR-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.23
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide (PubChem CID 55976656) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide
PubChem CID55976656
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H23FN2O5S/c1-2-13-28(17-19-5-3-4-6-22(19)26)25(29)18-7-9-20(10-8-18)27-34(30,31)21-11-12-23-24(16-21)33-15-14-32-23/h2-12,16,27H,1,13-15,17H2
InChIKeyGTDIDMZTDXPSAR-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058526
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(prop-2-enyl)benzamide
CID 35742323
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55438165

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide (CID 55976656) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is GTDIDMZTDXPSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-2-13-28(17-19-5-3-4-6-22(19)26)25(29)18-7-9-20(10-8-18)27-34(30,31)21-11-12-23-24(16-21)33-15-14-32-23/h2-12,16,27H,1,13-15,17H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 482.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 55976656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).