(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C20H20ClNO4S — CID 2416378

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO4S/c21-17-5-7-18(8-6-17)27-14-15-1-3-16(4-2-15)20(24)26-13-19(23)22-9-11-25-12-10-22/h1-8H,9-14H2
InChIKeyUGIPNHKCZOIWQN-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.65
Rot. Bonds6

About (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2416378) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2416378
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO4S/c21-17-5-7-18(8-6-17)27-14-15-1-3-16(4-2-15)20(24)26-13-19(23)22-9-11-25-12-10-22/h1-8H,9-14H2
InChIKeyUGIPNHKCZOIWQN-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2359177
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501974
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2416378) is (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(OCC(=O)N1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is UGIPNHKCZOIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c21-17-5-7-18(8-6-17)27-14-15-1-3-16(4-2-15)20(24)26-13-19(23)22-9-11-25-12-10-22/h1-8H,9-14H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 405.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2416378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).