[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate

C20H22N2O7S — CID 25435331

IUPAC[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N2O7S/c1-12-3-4-15(10-18(12)30(21,25)26)20(24)29-11-19(23)22-13(2)14-5-6-16-17(9-14)28-8-7-27-16/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,23)(H2,21,25,26)/t13-/m1/s1
InChIKeyUCSJONWUUYHHOF-CYBMUJFWSA-N
MW434.47 g/mol
LogP1.45
Rot. Bonds6

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate (PubChem CID 25435331) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
PubChem CID25435331
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N2O7S/c1-12-3-4-15(10-18(12)30(21,25)26)20(24)29-11-19(23)22-13(2)14-5-6-16-17(9-14)28-8-7-27-16/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,23)(H2,21,25,26)/t13-/m1/s1
InChIKeyUCSJONWUUYHHOF-CYBMUJFWSA-N
XLogP1.45
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16558782
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16558832
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 43026028
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9458076

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate (CID 25435331) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(N)(=O)=O.
What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
The InChIKey is UCSJONWUUYHHOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-12-3-4-15(10-18(12)30(21,25)26)20(24)29-11-19(23)22-13(2)14-5-6-16-17(9-14)28-8-7-27-16/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,23)(H2,21,25,26)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate?
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate has a molecular weight of 434.47 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 25435331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).