methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate

C12H17N3O5S — CID 81466179

IUPACmethyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O5S/c1-3-15(7-11(16)20-2)21(18,19)10-5-4-8(12(14)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H2,14,17)
InChIKeyVXROWBWBPYSWKV-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.45
Rot. Bonds6

About methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate

methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate (PubChem CID 81466179) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
PubChem CID81466179
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O5S/c1-3-15(7-11(16)20-2)21(18,19)10-5-4-8(12(14)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H2,14,17)
InChIKeyVXROWBWBPYSWKV-UHFFFAOYSA-N
XLogP-0.45
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.45
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

3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
CID 81466282
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103100989
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
methyl 2-[ethyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]acetate
CID 54998225
3-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzamide
CID 107478040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate (CID 81466179) is methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1ccc(C(N)=O)cc1N.
What is the InChIKey of methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate?
The InChIKey is VXROWBWBPYSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-3-15(7-11(16)20-2)21(18,19)10-5-4-8(12(14)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H2,14,17).
What are the key properties of methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate?
methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate has a molecular weight of 315.35 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 81466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).