(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C17H18FN3O6S — CID 7853305

IUPAC(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILES[H]/N=C(\C)C(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/h2-3,8,13,20H,4-7,10H2,1H3/b20-11+
InChIKeySIEXREXLXQSFBM-RGVLZGJSSA-N
MW411.41 g/mol
LogP0.75
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 7853305) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID7853305
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILES[H]/N=C(\C)C(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/h2-3,8,13,20H,4-7,10H2,1H3/b20-11+
InChIKeySIEXREXLXQSFBM-RGVLZGJSSA-N
XLogP0.75
TPSA137.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[(3R)-3-cyano-5-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxy-4-oxopent-1-en-2-yl]azanium
CID 7041783
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[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-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521425
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 7853305) is (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SIEXREXLXQSFBM-RGVLZGJSSA-N. 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/h2-3,8,13,20H,4-7,10H2,1H3/b20-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 411.41 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7853305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).