2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid

C12H15NO6S — CID 61012663

IUPAC2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H15NO6S/c1-3-13(8-11(14)15)20(17,18)10-6-4-5-9(7-10)12(16)19-2/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyDUEFKPOSOCDGJT-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.57
Rot. Bonds6

About 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid

2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid (PubChem CID 61012663) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
PubChem CID61012663
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H15NO6S/c1-3-13(8-11(14)15)20(17,18)10-6-4-5-9(7-10)12(16)19-2/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyDUEFKPOSOCDGJT-UHFFFAOYSA-N
XLogP0.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 31701224
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
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methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]benzoic acid
CID 103101549
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191
methyl 3-[[4-(diethylsulfamoyl)benzoyl]amino]benzoate
CID 2676516

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid (CID 61012663) is 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid is CCN(CC(=O)O)S(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid?
The InChIKey is DUEFKPOSOCDGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-3-13(8-11(14)15)20(17,18)10-6-4-5-9(7-10)12(16)19-2/h4-7H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid?
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 61012663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).