[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C23H26N2O8S — CID 5127650

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H26N2O8S/c1-15-3-5-18(12-21(15)34(28,29)25-7-9-30-10-8-25)23(27)33-16(2)22(26)24-13-17-4-6-19-20(11-17)32-14-31-19/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyLQNMNFIDHADHQU-UHFFFAOYSA-N
MW490.53 g/mol
LogP1.61
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 5127650) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID5127650
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H26N2O8S/c1-15-3-5-18(12-21(15)34(28,29)25-7-9-30-10-8-25)23(27)33-16(2)22(26)24-13-17-4-6-19-20(11-17)32-14-31-19/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyLQNMNFIDHADHQU-UHFFFAOYSA-N
XLogP1.61
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5012699
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537956
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30836100
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55416590
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 5127650) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LQNMNFIDHADHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-15-3-5-18(12-21(15)34(28,29)25-7-9-30-10-8-25)23(27)33-16(2)22(26)24-13-17-4-6-19-20(11-17)32-14-31-19/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 490.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5127650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).