4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide

C20H22N2O6S — CID 7986584

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(14-2-5-16(6-3-14)29(21,25)26)22-20(24)9-7-17(23)15-4-8-18-19(12-15)28-11-10-27-18/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,24)(H2,21,25,26)/t13-/m1/s1
InChIKeyPAYWALIQQBHGRR-CYBMUJFWSA-N
MW418.47 g/mol
LogP1.95
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 7986584) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID7986584
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(14-2-5-16(6-3-14)29(21,25)26)22-20(24)9-7-17(23)15-4-8-18-19(12-15)28-11-10-27-18/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,24)(H2,21,25,26)/t13-/m1/s1
InChIKeyPAYWALIQQBHGRR-CYBMUJFWSA-N
XLogP1.95
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-phenyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 41023431
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 95130191
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 8012716
4-[4-(2-methylpropyl)phenyl]-4-oxo-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 55689802
4-oxo-4-(4-propoxyphenyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 41041234
3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 41259437
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide (CID 7986584) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide is C[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is PAYWALIQQBHGRR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13(14-2-5-16(6-3-14)29(21,25)26)22-20(24)9-7-17(23)15-4-8-18-19(12-15)28-11-10-27-18/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,24)(H2,21,25,26)/t13-/m1/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 418.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 7986584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).