N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide

C20H24N2O5S — CID 43001919

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-14-7-8-15(2)19(11-14)28(24,25)22-10-9-20(23)21-12-16-13-26-17-5-3-4-6-18(17)27-16/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyFFNGVTALAOPYQS-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.93
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide (PubChem CID 43001919) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
PubChem CID43001919
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C20H24N2O5S/c1-14-7-8-15(2)19(11-14)28(24,25)22-10-9-20(23)21-12-16-13-26-17-5-3-4-6-18(17)27-16/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyFFNGVTALAOPYQS-UHFFFAOYSA-N
XLogP1.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 38212117
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide (CID 43001919) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide?
The InChIKey is FFNGVTALAOPYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-7-8-15(2)19(11-14)28(24,25)22-10-9-20(23)21-12-16-13-26-17-5-3-4-6-18(17)27-16/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide has a molecular weight of 404.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 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)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 43001919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).