(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate

C19H18N2O5S — CID 8018752

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H18N2O5S/c20-13-15-4-6-17(7-5-15)19(22)26-14-16-2-1-3-18(12-16)27(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,14H2
InChIKeyMDYUBKNRBVKBAO-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.94
Rot. Bonds5

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate (PubChem CID 8018752) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
PubChem CID8018752
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H18N2O5S/c20-13-15-4-6-17(7-5-15)19(22)26-14-16-2-1-3-18(12-16)27(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,14H2
InChIKeyMDYUBKNRBVKBAO-UHFFFAOYSA-N
XLogP1.94
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate (CID 8018752) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate?
The InChIKey is MDYUBKNRBVKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c20-13-15-4-6-17(7-5-15)19(22)26-14-16-2-1-3-18(12-16)27(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,14H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate has a molecular weight of 386.43 g/mol, XLogP of 1.94, 5 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-cyanobenzoate is sourced from PubChem (CID 8018752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).