(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H25NO5S — CID 7824832

IUPAC(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-17-2-4-19(5-3-17)16-27-21(23)11-8-18-6-9-20(10-7-18)28(24,25)22-12-14-26-15-13-22/h2-7,9-10H,8,11-16H2,1H3
InChIKeyDWEPKRJUVMOUQL-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.69
Rot. Bonds7

About (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 7824832) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID7824832
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-17-2-4-19(5-3-17)16-27-21(23)11-8-18-6-9-20(10-7-18)28(24,25)22-12-14-26-15-13-22/h2-7,9-10H,8,11-16H2,1H3
InChIKeyDWEPKRJUVMOUQL-UHFFFAOYSA-N
XLogP2.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824841
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
3-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19061853
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 16580313
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316309
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3906998
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2100125
(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 24529793

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 7824832) is (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1ccc(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is DWEPKRJUVMOUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-17-2-4-19(5-3-17)16-27-21(23)11-8-18-6-9-20(10-7-18)28(24,25)22-12-14-26-15-13-22/h2-7,9-10H,8,11-16H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 403.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 7824832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).