methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate

C21H24N2O7S — CID 56543449

IUPACmethyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O
InChIInChI=1S/C21H24N2O7S/c1-29-21(26)17-3-2-4-18(20(17)25)22-19(24)10-7-15-5-8-16(9-6-15)31(27,28)23-11-13-30-14-12-23/h2-6,8-9,25H,7,10-14H2,1H3,(H,22,24)
InChIKeyPALCIJCVWIBZBH-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.77
Rot. Bonds7

About methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate

methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate (PubChem CID 56543449) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
PubChem CID56543449
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Namemethyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O
InChIInChI=1S/C21H24N2O7S/c1-29-21(26)17-3-2-4-18(20(17)25)22-19(24)10-7-15-5-8-16(9-6-15)31(27,28)23-11-13-30-14-12-23/h2-6,8-9,25H,7,10-14H2,1H3,(H,22,24)
InChIKeyPALCIJCVWIBZBH-UHFFFAOYSA-N
XLogP1.77
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26536910
N-(2-aminophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 119422735
N-(3-chloro-2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26309208
methyl 3-[3-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)propanoylamino]-2-methylbenzoate
CID 100692700
N-(2-hydroxy-4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2103502
N-(4-methoxyphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7733845
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 2-[[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]benzoate
CID 2231422
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
3-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19061853
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2100125

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate (CID 56543449) is methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate?
The InChIKey is PALCIJCVWIBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-29-21(26)17-3-2-4-18(20(17)25)22-19(24)10-7-15-5-8-16(9-6-15)31(27,28)23-11-13-30-14-12-23/h2-6,8-9,25H,7,10-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate?
methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate has a molecular weight of 448.50 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate is sourced from PubChem (CID 56543449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).