(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C20H23NO6S — CID 7438553

IUPAC(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)17-7-8-18(25-2)19(13-17)28(23,24)21-9-11-26-12-10-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyZEVXHDWWIZYEKT-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.38
Rot. Bonds6

About (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 7438553) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID7438553
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)17-7-8-18(25-2)19(13-17)28(23,24)21-9-11-26-12-10-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyZEVXHDWWIZYEKT-UHFFFAOYSA-N
XLogP2.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Dimethylsulfamoyl)-4-methoxybenzoic acid
CID 2492687
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4845868
2-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]-2-oxoethyl 3,4-dimethoxybenzoate
CID 3244303
4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoic acid
CID 6462652
4-Methoxy-3-(morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1107085
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
CID 1315417
[2-(Cyclopropylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2488458
(2,5-Dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
(2-Fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596367
(3-Fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2628354
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 7438553) is (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZEVXHDWWIZYEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)17-7-8-18(25-2)19(13-17)28(23,24)21-9-11-26-12-10-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7438553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).