(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate

C25H22N2O5S — CID 18532475

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H22N2O5S/c26-17-20-7-1-2-9-22(20)23-10-3-4-11-24(23)25(28)32-18-19-6-5-8-21(16-19)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2
InChIKeyLWPWHKQTIMAYLY-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.60
Rot. Bonds6

About (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 18532475) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID18532475
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H22N2O5S/c26-17-20-7-1-2-9-22(20)23-10-3-4-11-24(23)25(28)32-18-19-6-5-8-21(16-19)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2
InChIKeyLWPWHKQTIMAYLY-UHFFFAOYSA-N
XLogP3.60
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 30290715
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2652352
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate
CID 7887439
2-(2-cyanophenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 55380831
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate (CID 18532475) is (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is LWPWHKQTIMAYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c26-17-20-7-1-2-9-22(20)23-10-3-4-11-24(23)25(28)32-18-19-6-5-8-21(16-19)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 462.53 g/mol, XLogP of 3.60, 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 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 18532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).