(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C20H23NO5S — CID 2568850

IUPAC(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-3-6-17(7-4-15)14-26-20(22)19-13-18(8-5-16(19)2)27(23,24)21-9-11-25-12-10-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXBFXWUWAMLHDKU-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.68
Rot. Bonds5

About (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2568850) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2568850
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-3-6-17(7-4-15)14-26-20(22)19-13-18(8-5-16(19)2)27(23,24)21-9-11-25-12-10-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXBFXWUWAMLHDKU-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 2568850) is (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XBFXWUWAMLHDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-3-6-17(7-4-15)14-26-20(22)19-13-18(8-5-16(19)2)27(23,24)21-9-11-25-12-10-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2568850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).