methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate

C13H19N3O5S — CID 87503188

IUPACmethyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
SMILESCCc1cc(/C(N)=N/O)ccc1S(=O)(=O)NCCC(=O)OC
InChIInChI=1S/C13H19N3O5S/c1-3-9-8-10(13(14)16-18)4-5-11(9)22(19,20)15-7-6-12(17)21-2/h4-5,8,15,18H,3,6-7H2,1-2H3,(H2,14,16)
InChIKeyVOPCITKSQUHPRJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.18
Rot. Bonds7

About methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate

methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate (PubChem CID 87503188) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
PubChem CID87503188
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
SMILESCCc1cc(/C(N)=N/O)ccc1S(=O)(=O)NCCC(=O)OC
InChIInChI=1S/C13H19N3O5S/c1-3-9-8-10(13(14)16-18)4-5-11(9)22(19,20)15-7-6-12(17)21-2/h4-5,8,15,18H,3,6-7H2,1-2H3,(H2,14,16)
InChIKeyVOPCITKSQUHPRJ-UHFFFAOYSA-N
XLogP0.18
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate
CID 90881042
methyl 3-[(2-aminophenyl)sulfonylamino]propanoate
CID 43665938
methyl 3-[(5-amino-2-fluorophenyl)sulfonylamino]propanoate
CID 43665947
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
methyl 3-[(5-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665927
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate (CID 87503188) is methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate is CCc1cc(/C(N)=N/O)ccc1S(=O)(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate?
The InChIKey is VOPCITKSQUHPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-9-8-10(13(14)16-18)4-5-11(9)22(19,20)15-7-6-12(17)21-2/h4-5,8,15,18H,3,6-7H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate?
methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate has a molecular weight of 329.38 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 87503188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).