(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate

C20H24N2O5S — CID 7668490

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-21(2)18-8-6-17(7-9-18)20(23)27-15-16-4-3-5-19(14-16)28(24,25)22-10-12-26-13-11-22/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCPYUIEATDYUSER-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.13
Rot. Bonds6

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate (PubChem CID 7668490) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
PubChem CID7668490
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-21(2)18-8-6-17(7-9-18)20(23)27-15-16-4-3-5-19(14-16)28(24,25)22-10-12-26-13-11-22/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCPYUIEATDYUSER-UHFFFAOYSA-N
XLogP2.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3-morpholin-4-ylsulfonylphenyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885940
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate (CID 7668490) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate?
The InChIKey is CPYUIEATDYUSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-21(2)18-8-6-17(7-9-18)20(23)27-15-16-4-3-5-19(14-16)28(24,25)22-10-12-26-13-11-22/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 7668490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).