3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide

C20H23NO5S — CID 9188984

IUPAC3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C20H23NO5S/c1-13(2)20(16-7-8-18-19(12-16)26-10-9-25-18)21-27(23,24)17-6-4-5-15(11-17)14(3)22/h4-8,11-13,20-21H,9-10H2,1-3H3/t20-/m0/s1
InChIKeyPXDFCFMJEROSRO-FQEVSTJZSA-N
MW389.47 g/mol
LogP3.34
Rot. Bonds6

About 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide

3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide (PubChem CID 9188984) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
PubChem CID9188984
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C20H23NO5S/c1-13(2)20(16-7-8-18-19(12-16)26-10-9-25-18)21-27(23,24)17-6-4-5-15(11-17)14(3)22/h4-8,11-13,20-21H,9-10H2,1-3H3/t20-/m0/s1
InChIKeyPXDFCFMJEROSRO-FQEVSTJZSA-N
XLogP3.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide with MolForge

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Related Compounds

methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiophene-2-sulfonamide
CID 9188942
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 33038839
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide (CID 9188984) is 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1.
What is the InChIKey of 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide?
The InChIKey is PXDFCFMJEROSRO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13(2)20(16-7-8-18-19(12-16)26-10-9-25-18)21-27(23,24)17-6-4-5-15(11-17)14(3)22/h4-8,11-13,20-21H,9-10H2,1-3H3/t20-/m0/s1.
What are the key properties of 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide?
3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide has a molecular weight of 389.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 9188984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).