[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

C22H24N2O8S — CID 26464667

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O8S/c1-15(17-4-7-19-20(12-17)32-14-31-19)23-21(25)13-30-22(26)16-2-5-18(6-3-16)33(27,28)24-8-10-29-11-9-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyWSKZORSQIIADAG-HNNXBMFYSA-N
MW476.51 g/mol
LogP1.47
Rot. Bonds7

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 26464667) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID26464667
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O8S/c1-15(17-4-7-19-20(12-17)32-14-31-19)23-21(25)13-30-22(26)16-2-5-18(6-3-16)33(27,28)24-8-10-29-11-9-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyWSKZORSQIIADAG-HNNXBMFYSA-N
XLogP1.47
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526918
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530744
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 42901108

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (CID 26464667) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WSKZORSQIIADAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-15(17-4-7-19-20(12-17)32-14-31-19)23-21(25)13-30-22(26)16-2-5-18(6-3-16)33(27,28)24-8-10-29-11-9-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 476.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 26464667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).