2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide

C22H26ClN3O6S — CID 41103768

IUPAC2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26ClN3O6S/c1-13(2)20(22(28)24-14-5-8-18-19(11-14)32-10-9-31-18)25-21(27)16-12-15(6-7-17(16)23)33(29,30)26(3)4/h5-8,11-13,20H,9-10H2,1-4H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyZKOVFIZDBJFECH-HXUWFJFHSA-N
MW495.99 g/mol
LogP2.75
Rot. Bonds7

About 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide

2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide (PubChem CID 41103768) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide
PubChem CID41103768
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26ClN3O6S/c1-13(2)20(22(28)24-14-5-8-18-19(11-14)32-10-9-31-18)25-21(27)16-12-15(6-7-17(16)23)33(29,30)26(3)4/h5-8,11-13,20H,9-10H2,1-4H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyZKOVFIZDBJFECH-HXUWFJFHSA-N
XLogP2.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide with MolForge

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Related Compounds

2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 6591279
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 4037618
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-(dimethylsulfamoyl)benzamide
CID 55727742
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
CID 40954178
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide (CID 41103768) is 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide?
The InChIKey is ZKOVFIZDBJFECH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-13(2)20(22(28)24-14-5-8-18-19(11-14)32-10-9-31-18)25-21(27)16-12-15(6-7-17(16)23)33(29,30)26(3)4/h5-8,11-13,20H,9-10H2,1-4H3,(H,24,28)(H,25,27)/t20-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide?
2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide has a molecular weight of 495.99 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 41103768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).