methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate

C11H16N2O5S — CID 43665935

IUPACmethyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-17-10-4-3-8(7-9(10)12)19(15,16)13-6-5-11(14)18-2/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyNROMGAPMARGLGN-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.12
Rot. Bonds6

About methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate

methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 43665935) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID43665935
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Namemethyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-17-10-4-3-8(7-9(10)12)19(15,16)13-6-5-11(14)18-2/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyNROMGAPMARGLGN-UHFFFAOYSA-N
XLogP0.12
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 43310349
methyl 3-[(5-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665927
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
CID 61295392
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508
3-amino-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115597641
methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 29277374
methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate (CID 43665935) is methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is NROMGAPMARGLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-17-10-4-3-8(7-9(10)12)19(15,16)13-6-5-11(14)18-2/h3-4,7,13H,5-6,12H2,1-2H3.
What are the key properties of methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate?
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 288.32 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 43665935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).