(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C22H25NO7S — CID 5024171

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H25NO7S/c1-15-4-5-18(13-21(15)31(26,27)23-8-10-29-11-9-23)22(25)30-14-19-12-17(16(2)24)6-7-20(19)28-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyCMPRXYPQQQMZDU-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.58
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 5024171) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID5024171
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H25NO7S/c1-15-4-5-18(13-21(15)31(26,27)23-8-10-29-11-9-23)22(25)30-14-19-12-17(16(2)24)6-7-20(19)28-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyCMPRXYPQQQMZDU-UHFFFAOYSA-N
XLogP2.58
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 5024171) is (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CMPRXYPQQQMZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-15-4-5-18(13-21(15)31(26,27)23-8-10-29-11-9-23)22(25)30-14-19-12-17(16(2)24)6-7-20(19)28-3/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 447.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5024171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).