(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H25NO6S — CID 8761548

IUPAC(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25NO6S/c1-26-20-5-3-2-4-18(20)16-28-21(23)11-8-17-6-9-19(10-7-17)29(24,25)22-12-14-27-15-13-22/h2-7,9-10H,8,11-16H2,1H3
InChIKeyNVVBVHJXCJJSJY-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.39
Rot. Bonds8

About (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 8761548) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID8761548
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25NO6S/c1-26-20-5-3-2-4-18(20)16-28-21(23)11-8-17-6-9-19(10-7-17)29(24,25)22-12-14-27-15-13-22/h2-7,9-10H,8,11-16H2,1H3
InChIKeyNVVBVHJXCJJSJY-UHFFFAOYSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
(2-chloroquinolin-3-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 29352401
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824841
(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 24529793
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991466
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 16580313
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
N-[(2-methoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6492353
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 8761548) is (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is COc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is NVVBVHJXCJJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-20-5-3-2-4-18(20)16-28-21(23)11-8-17-6-9-19(10-7-17)29(24,25)22-12-14-27-15-13-22/h2-7,9-10H,8,11-16H2,1H3.
What are the key properties of (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 419.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 8761548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).