methyl 3-[(2-aminophenyl)sulfonylamino]propanoate

C10H14N2O4S — CID 43665938

IUPACmethyl 3-[(2-aminophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccccc1N
InChIInChI=1S/C10H14N2O4S/c1-16-10(13)6-7-12-17(14,15)9-5-3-2-4-8(9)11/h2-5,12H,6-7,11H2,1H3
InChIKeyUDQKWBKIWOPABC-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.11
Rot. Bonds5

About methyl 3-[(2-aminophenyl)sulfonylamino]propanoate

methyl 3-[(2-aminophenyl)sulfonylamino]propanoate (PubChem CID 43665938) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-[(2-aminophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminophenyl)sulfonylamino]propanoate
PubChem CID43665938
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Namemethyl 3-[(2-aminophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccccc1N
InChIInChI=1S/C10H14N2O4S/c1-16-10(13)6-7-12-17(14,15)9-5-3-2-4-8(9)11/h2-5,12H,6-7,11H2,1H3
InChIKeyUDQKWBKIWOPABC-UHFFFAOYSA-N
XLogP0.11
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551
methyl 3-[(5-amino-2-fluorophenyl)sulfonylamino]propanoate
CID 43665947
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
2-amino-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929991
methyl 3-[(5-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665927
methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate
CID 104850376
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
2-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63982430
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
methyl 3-(2-phenylethylsulfamoylamino)propanoate
CID 127035857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(2-aminophenyl)sulfonylamino]propanoate (CID 43665938) is methyl 3-[(2-aminophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-aminophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(2-aminophenyl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccccc1N.
What is the InChIKey of methyl 3-[(2-aminophenyl)sulfonylamino]propanoate?
The InChIKey is UDQKWBKIWOPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-16-10(13)6-7-12-17(14,15)9-5-3-2-4-8(9)11/h2-5,12H,6-7,11H2,1H3.
What are the key properties of methyl 3-[(2-aminophenyl)sulfonylamino]propanoate?
methyl 3-[(2-aminophenyl)sulfonylamino]propanoate has a molecular weight of 258.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 43665938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).