[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate

C25H22N2O5S — CID 30290715

IUPAC[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C25H22N2O5S/c26-17-22-4-1-2-7-24(22)20-10-8-19(9-11-20)18-32-25(28)21-5-3-6-23(16-21)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2
InChIKeyRRMHNKTYROCYKF-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.60
Rot. Bonds6

About [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate

[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 30290715) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID30290715
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C25H22N2O5S/c26-17-22-4-1-2-7-24(22)20-10-8-19(9-11-20)18-32-25(28)21-5-3-6-23(16-21)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2
InChIKeyRRMHNKTYROCYKF-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

(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 18532475
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
[4-(2-cyanophenyl)phenyl]methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 30292906
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
furan-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 1043465
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate (CID 30290715) is [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate is N#Cc1ccccc1-c1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RRMHNKTYROCYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c26-17-22-4-1-2-7-24(22)20-10-8-19(9-11-20)18-32-25(28)21-5-3-6-23(16-21)33(29,30)27-12-14-31-15-13-27/h1-11,16H,12-15,18H2.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate?
[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate 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 [4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 30290715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).