2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid

C13H17NO9S2 — CID 21429819

IUPAC2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)CCS(=O)(=O)O)c1
InChIInChI=1S/C13H17NO9S2/c1-14(4-5-24(17,18)19)25(20,21)11-7-9(12(15)22-2)6-10(8-11)13(16)23-3/h6-8H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyGXTAWXDBIWDTJM-UHFFFAOYSA-N
MW395.41 g/mol
LogP-0.23
Rot. Bonds7

About 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid

2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid (PubChem CID 21429819) has the molecular formula C13H17NO9S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
PubChem CID21429819
Molecular FormulaC13H17NO9S2
Molecular Weight395.41 g/mol
Exact Mass395.03
IUPAC Name2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)CCS(=O)(=O)O)c1
InChIInChI=1S/C13H17NO9S2/c1-14(4-5-24(17,18)19)25(20,21)11-7-9(12(15)22-2)6-10(8-11)13(16)23-3/h6-8H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyGXTAWXDBIWDTJM-UHFFFAOYSA-N
XLogP-0.23
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]benzoate
CID 31763548
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
CID 107203072
dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
CID 31481427
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 5-[methyl(2-morpholin-4-ylethyl)sulfamoyl]pyridine-3-carboxylate
CID 118054973
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 45373145

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid (CID 21429819) is 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid?
The InChIKey is GXTAWXDBIWDTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO9S2/c1-14(4-5-24(17,18)19)25(20,21)11-7-9(12(15)22-2)6-10(8-11)13(16)23-3/h6-8H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid?
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid has a molecular weight of 395.41 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid is sourced from PubChem (CID 21429819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).