[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate

C22H26N2O9S — CID 3956184

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OC
InChIInChI=1S/C22H26N2O9S/c1-30-19-6-3-15(11-20(19)31-2)13-23-21(26)14-33-22(27)17-12-16(4-5-18(17)25)34(28,29)24-7-9-32-10-8-24/h3-6,11-12,25H,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyQHTOSRPHQSVKPN-UHFFFAOYSA-N
MW494.52 g/mol
LogP0.90
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3956184) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3956184
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OC
InChIInChI=1S/C22H26N2O9S/c1-30-19-6-3-15(11-20(19)31-2)13-23-21(26)14-33-22(27)17-12-16(4-5-18(17)25)34(28,29)24-7-9-32-10-8-24/h3-6,11-12,25H,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyQHTOSRPHQSVKPN-UHFFFAOYSA-N
XLogP0.90
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (CID 3956184) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QHTOSRPHQSVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9S/c1-30-19-6-3-15(11-20(19)31-2)13-23-21(26)14-33-22(27)17-12-16(4-5-18(17)25)34(28,29)24-7-9-32-10-8-24/h3-6,11-12,25H,7-10,13-14H2,1-2H3,(H,23,26).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 494.52 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3956184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).