2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid

C17H24N2O7S — CID 159016697

IUPAC2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid
SMILESCC(=O)Nc1c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c(N(C)C(C)=O)c1C
InChIInChI=1S/C17H24N2O7S/c1-9-14(17(22)26-7-8-27(23,24)25)10(2)16(19(6)13(5)21)11(3)15(9)18-12(4)20/h7-8H2,1-6H3,(H,18,20)(H,23,24,25)
InChIKeyIHIPSJSFSDREHS-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.60
Rot. Bonds6

About 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid

2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid (PubChem CID 159016697) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid
PubChem CID159016697
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid
SMILESCC(=O)Nc1c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c(N(C)C(C)=O)c1C
InChIInChI=1S/C17H24N2O7S/c1-9-14(17(22)26-7-8-27(23,24)25)10(2)16(19(6)13(5)21)11(3)15(9)18-12(4)20/h7-8H2,1-6H3,(H,18,20)(H,23,24,25)
InChIKeyIHIPSJSFSDREHS-UHFFFAOYSA-N
XLogP1.60
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
CID 153471776
ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate
CID 144954433
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 21438031
phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422758
2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3,5-bis[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3,5-diacetamido-2,4,6-trimethylbenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methoxy-4-methylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5-tetramethylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetramethylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-trimethylbenzoyl)oxypropane-1-sulfonate
CID 161024361
CID 172829845
CID 172829845
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
CID 57292115
methanamine;2-methoxycarbonyloxyethanesulfonic acid;naphthalene
CID 157087220
2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
CID 12797212
2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid
CID 158267591

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid (CID 159016697) is 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid is CC(=O)Nc1c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c(N(C)C(C)=O)c1C.
What is the InChIKey of 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid?
The InChIKey is IHIPSJSFSDREHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-9-14(17(22)26-7-8-27(23,24)25)10(2)16(19(6)13(5)21)11(3)15(9)18-12(4)20/h7-8H2,1-6H3,(H,18,20)(H,23,24,25).
What are the key properties of 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid?
2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid has a molecular weight of 400.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 159016697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).