N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

C20H22N2O5S — CID 133250474

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-3-12-22(28(2,24)25)16-10-8-15(9-11-16)20(23)21-13-17-14-26-18-6-4-5-7-19(18)27-17/h3-11,17H,1,12-14H2,2H3,(H,21,23)
InChIKeyYOCAMKZHXIILPJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.21
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 133250474) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
PubChem CID133250474
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-3-12-22(28(2,24)25)16-10-8-15(9-11-16)20(23)21-13-17-14-26-18-6-4-5-7-19(18)27-17/h3-11,17H,1,12-14H2,2H3,(H,21,23)
InChIKeyYOCAMKZHXIILPJ-UHFFFAOYSA-N
XLogP2.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.21
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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575642
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 41291988
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 125071446
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 133250814
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (CID 133250474) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)NCC2COc3ccccc3O2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is YOCAMKZHXIILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-12-22(28(2,24)25)16-10-8-15(9-11-16)20(23)21-13-17-14-26-18-6-4-5-7-19(18)27-17/h3-11,17H,1,12-14H2,2H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 402.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 133250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).