cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C13H13FN2O5S — CID 2681686

IUPACcyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESN#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H13FN2O5S/c14-11-2-1-10(13(17)21-6-3-15)9-12(11)22(18,19)16-4-7-20-8-5-16/h1-2,9H,4-8H2
InChIKeyNFJLTNPNANTNNC-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.53
Rot. Bonds4

About cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2681686) has the molecular formula C13H13FN2O5S and a molecular weight of 328.32 g/mol. Its IUPAC name is cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namecyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2681686
Molecular FormulaC13H13FN2O5S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Namecyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESN#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H13FN2O5S/c14-11-2-1-10(13(17)21-6-3-15)9-12(11)22(18,19)16-4-7-20-8-5-16/h1-2,9H,4-8H2
InChIKeyNFJLTNPNANTNNC-UHFFFAOYSA-N
XLogP0.53
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium
CID 7041783
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7853305
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2640644
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972404

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2681686) is cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is N#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NFJLTNPNANTNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5S/c14-11-2-1-10(13(17)21-6-3-15)9-12(11)22(18,19)16-4-7-20-8-5-16/h1-2,9H,4-8H2.
What are the key properties of cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 328.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).