N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

C25H24N2O5S — CID 41291988

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C25H24N2O5S/c1-2-15-27(20-10-4-3-5-11-20)33(29,30)22-12-8-9-19(16-22)25(28)26-17-21-18-31-23-13-6-7-14-24(23)32-21/h2-14,16,21H,1,15,17-18H2,(H,26,28)/t21-/m0/s1
InChIKeyJKCTZZOIMJBHDB-NRFANRHFSA-N
MW464.54 g/mol
LogP3.64
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 41291988) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
PubChem CID41291988
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C25H24N2O5S/c1-2-15-27(20-10-4-3-5-11-20)33(29,30)22-12-8-9-19(16-22)25(28)26-17-21-18-31-23-13-6-7-14-24(23)32-21/h2-14,16,21H,1,15,17-18H2,(H,26,28)/t21-/m0/s1
InChIKeyJKCTZZOIMJBHDB-NRFANRHFSA-N
XLogP3.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.64
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 133250474
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-(2,4-dimethylphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2600003
N-benzhydryl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 3357015
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100581717
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 42885295
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 34668667
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (CID 41291988) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is JKCTZZOIMJBHDB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-15-27(20-10-4-3-5-11-20)33(29,30)22-12-8-9-19(16-22)25(28)26-17-21-18-31-23-13-6-7-14-24(23)32-21/h2-14,16,21H,1,15,17-18H2,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 464.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 41291988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).