3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide

C25H26N2O5S — CID 40881258

IUPAC3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-18-12-13-20(14-24(18)33(29,30)26-15-19-8-4-3-5-9-19)25(28)27(2)16-21-17-31-22-10-6-7-11-23(22)32-21/h3-14,21,26H,15-17H2,1-2H3/t21-/m0/s1
InChIKeyKCUHXBGVZIMJOK-NRFANRHFSA-N
MW466.56 g/mol
LogP3.39
Rot. Bonds7

About 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide

3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide (PubChem CID 40881258) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
PubChem CID40881258
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-18-12-13-20(14-24(18)33(29,30)26-15-19-8-4-3-5-9-19)25(28)27(2)16-21-17-31-22-10-6-7-11-23(22)32-21/h3-14,21,26H,15-17H2,1-2H3/t21-/m0/s1
InChIKeyKCUHXBGVZIMJOK-NRFANRHFSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide 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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
3-(benzylsulfamoyl)-N-(furan-2-ylmethyl)-N,4-dimethylbenzamide
CID 24542584
3-(benzylsulfamoyl)-N-(cyclopropylmethyl)-4-methyl-N-propylbenzamide
CID 30948744
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
3-(benzylsulfamoyl)-N-[2-(2-chloroanilino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 38659885
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 43001919
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31981968
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
CID 55465055

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide?
The IUPAC name of 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide (CID 40881258) is 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide?
The InChIKey is KCUHXBGVZIMJOK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18-12-13-20(14-24(18)33(29,30)26-15-19-8-4-3-5-9-19)25(28)27(2)16-21-17-31-22-10-6-7-11-23(22)32-21/h3-14,21,26H,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide?
3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide has a molecular weight of 466.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 40881258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).