3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C24H31N3O6S — CID 6591279

IUPAC3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-5-27(6-2)34(30,31)19-9-7-8-17(14-19)23(28)26-22(16(3)4)24(29)25-18-10-11-20-21(15-18)33-13-12-32-20/h7-11,14-16,22H,5-6,12-13H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyHMZURSYWIQVLBL-QFIPXVFZSA-N
MW489.59 g/mol
LogP2.88
Rot. Bonds9

About 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide

3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6591279) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID6591279
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-5-27(6-2)34(30,31)19-9-7-8-17(14-19)23(28)26-22(16(3)4)24(29)25-18-10-11-20-21(15-18)33-13-12-32-20/h7-11,14-16,22H,5-6,12-13H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyHMZURSYWIQVLBL-QFIPXVFZSA-N
XLogP2.88
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(diethylsulfamoyl)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2488897
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095
3-(diethylsulfamoyl)-N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2110705
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3430865
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-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide
CID 41103768
N-[(2R)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127097
3-(diethylsulfamoyl)-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2408560
3-(diethylsulfamoyl)-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4238182
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 4857585
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2126506

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 6591279) is 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HMZURSYWIQVLBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-27(6-2)34(30,31)19-9-7-8-17(14-19)23(28)26-22(16(3)4)24(29)25-18-10-11-20-21(15-18)33-13-12-32-20/h7-11,14-16,22H,5-6,12-13H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1.
What are the key properties of 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 489.59 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6591279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).