[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate

C18H24N2O7S — CID 8991866

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC
InChIInChI=1S/C18H24N2O7S/c1-4-7-19-17(21)13(2)27-18(22)15-12-14(5-6-16(15)25-3)28(23,24)20-8-10-26-11-9-20/h4-6,12-13H,1,7-11H2,2-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKMGAAEJLXSAOIH-ZDUSSCGKSA-N
MW412.46 g/mol
LogP0.56
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 8991866) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
PubChem CID8991866
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC
InChIInChI=1S/C18H24N2O7S/c1-4-7-19-17(21)13(2)27-18(22)15-12-14(5-6-16(15)25-3)28(23,24)20-8-10-26-11-9-20/h4-6,12-13H,1,7-11H2,2-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKMGAAEJLXSAOIH-ZDUSSCGKSA-N
XLogP0.56
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 41081164
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3646938
2-[(2-methoxy-5-morpholin-4-ylsulfonylbenzoyl)-methylamino]propanoic acid
CID 119358783
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528820
N-(3-aminobutyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119496106
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 42901625
N-(2,4-dimethylpentan-3-yl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 28591079
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-prop-2-enylacetamide
CID 35017947
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
N-[2-(ethylamino)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119505913

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate (CID 8991866) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate is C=CCNC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KMGAAEJLXSAOIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-4-7-19-17(21)13(2)27-18(22)15-12-14(5-6-16(15)25-3)28(23,24)20-8-10-26-11-9-20/h4-6,12-13H,1,7-11H2,2-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 412.46 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 8991866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).