[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C14H18N2O6S — CID 8985614

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-4-7-16-13(17)9(2)22-14(18)11-8-10(23(15,19)20)5-6-12(11)21-3/h4-6,8-9H,1,7H2,2-3H3,(H,16,17)(H2,15,19,20)/t9-/m0/s1
InChIKeyLCXFGTJTVPCDGN-VIFPVBQESA-N
MW342.37 g/mol
LogP0.19
Rot. Bonds7

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

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 8985614) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID8985614
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-4-7-16-13(17)9(2)22-14(18)11-8-10(23(15,19)20)5-6-12(11)21-3/h4-6,8-9H,1,7H2,2-3H3,(H,16,17)(H2,15,19,20)/t9-/m0/s1
InChIKeyLCXFGTJTVPCDGN-VIFPVBQESA-N
XLogP0.19
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-morpholin-4-ylsulfonylbenzoate
CID 8991866
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 8985614) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate is C=CCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1OC.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is LCXFGTJTVPCDGN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-4-7-16-13(17)9(2)22-14(18)11-8-10(23(15,19)20)5-6-12(11)21-3/h4-6,8-9H,1,7H2,2-3H3,(H,16,17)(H2,15,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 342.37 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-sulfamoylbenzoate is sourced from PubChem (CID 8985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).