(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C19H18N2O5S — CID 7913061

IUPAC(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-16-5-3-15(13-20)4-6-16/h2-7,12H,8-11H2,1H3
InChIKeyJGWWRCPRTPIEAA-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.11
Rot. Bonds4

About (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 7913061) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID7913061
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-16-5-3-15(13-20)4-6-16/h2-7,12H,8-11H2,1H3
InChIKeyJGWWRCPRTPIEAA-UHFFFAOYSA-N
XLogP2.11
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7936821
2-(4-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7825329
(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 52647847
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528817
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528832
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 7913061) is (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JGWWRCPRTPIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-16-5-3-15(13-20)4-6-16/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 386.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7913061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).