3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

C21H24N2O6S — CID 41259437

IUPAC3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O6S/c1-14(17-5-8-19-20(13-17)29-12-11-28-19)23-21(25)9-10-22-30(26,27)18-6-3-16(4-7-18)15(2)24/h3-8,13-14,22H,9-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyBJIPOAZXVAGGAE-CQSZACIVSA-N
MW432.50 g/mol
LogP2.21
Rot. Bonds8

About 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (PubChem CID 41259437) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
PubChem CID41259437
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O6S/c1-14(17-5-8-19-20(13-17)29-12-11-28-19)23-21(25)9-10-22-30(26,27)18-6-3-16(4-7-18)15(2)24/h3-8,13-14,22H,9-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyBJIPOAZXVAGGAE-CQSZACIVSA-N
XLogP2.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 24610211
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55360681
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 7986584
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 41170336
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
N-[1-(3,4-difluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24545638
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
3-[(3-acetylphenyl)sulfonylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 30942172
3-[(4-acetylphenyl)sulfonylamino]-N-[(1S,2R)-1-(4-fluorophenyl)-1-methoxypropan-2-yl]propanamide
CID 97255673
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (CID 41259437) is 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The canonical SMILES for 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The InChIKey is BJIPOAZXVAGGAE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14(17-5-8-19-20(13-17)29-12-11-28-19)23-21(25)9-10-22-30(26,27)18-6-3-16(4-7-18)15(2)24/h3-8,13-14,22H,9-12H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide has a molecular weight of 432.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is sourced from PubChem (CID 41259437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).