[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium

C17H19FN3O6S+ — CID 7041783

IUPAC[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18FN3O6S/c1-11(20)13(9-19)15(22)10-27-17(23)12-2-3-14(18)16(8-12)28(24,25)21-4-6-26-7-5-21/h2-3,8,13H,1,4-7,10,20H2/p+1/t13-/m0/s1
InChIKeyHBLNUQHHRRGMRT-ZDUSSCGKSA-O
MW412.42 g/mol
LogP-0.53
Rot. Bonds7

About [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium

[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium (PubChem CID 7041783) has the molecular formula C17H19FN3O6S+ and a molecular weight of 412.42 g/mol. Its IUPAC name is [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium
PubChem CID7041783
Molecular FormulaC17H19FN3O6S+
Molecular Weight412.42 g/mol
Exact Mass412.10
IUPAC Name[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18FN3O6S/c1-11(20)13(9-19)15(22)10-27-17(23)12-2-3-14(18)16(8-12)28(24,25)21-4-6-26-7-5-21/h2-3,8,13H,1,4-7,10,20H2/p+1/t13-/m0/s1
InChIKeyHBLNUQHHRRGMRT-ZDUSSCGKSA-O
XLogP-0.53
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7853305
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
(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
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521425
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium (CID 7041783) is [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium?
The InChIKey is HBLNUQHHRRGMRT-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H18FN3O6S/c1-11(20)13(9-19)15(22)10-27-17(23)12-2-3-14(18)16(8-12)28(24,25)21-4-6-26-7-5-21/h2-3,8,13H,1,4-7,10,20H2/p+1/t13-/m0/s1.
What are the key properties of [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium?
[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium has a molecular weight of 412.42 g/mol, XLogP of -0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 7041783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).