2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid

C17H25NO5S — CID 174574427

IUPAC2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
SMILESC=C(C)C(=O)NOCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C17H25NO5S/c1-10(2)17(19)18-23-9-7-8-15-12(4)11(3)13(5)16(14(15)6)24(20,21)22/h1,7-9H2,2-6H3,(H,18,19)(H,20,21,22)
InChIKeyMONBSMCXGKQROA-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.72
Rot. Bonds7

About 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid

2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid (PubChem CID 174574427) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
PubChem CID174574427
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
SMILESC=C(C)C(=O)NOCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C17H25NO5S/c1-10(2)17(19)18-23-9-7-8-15-12(4)11(3)13(5)16(14(15)6)24(20,21)22/h1,7-9H2,2-6H3,(H,18,19)(H,20,21,22)
InChIKeyMONBSMCXGKQROA-UHFFFAOYSA-N
XLogP2.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
CID 174574426
2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid
CID 175024782
azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid
CID 175024781
2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid
CID 174953810
4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
CID 59728701
2-methyl-N-undec-10-enoxyprop-2-enamide
CID 102118216
N-[(E)-hept-5-enoxy]-2-methylprop-2-enamide
CID 102118181
N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide
CID 87928035
2-methyl-N-[(E)-pent-3-enoxy]prop-2-enamide
CID 102118170
bis(2-methylprop-2-enoylamino) sulfate
CID 174631095
N-[(E)-dec-3-enoxy]-2-methylprop-2-enamide
CID 102118200
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The IUPAC name of 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid (CID 174574427) is 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid.
What is the SMILES notation for 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The canonical SMILES for 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid is C=C(C)C(=O)NOCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.
What is the InChIKey of 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The InChIKey is MONBSMCXGKQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-10(2)17(19)18-23-9-7-8-15-12(4)11(3)13(5)16(14(15)6)24(20,21)22/h1,7-9H2,2-6H3,(H,18,19)(H,20,21,22).
What are the key properties of 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid has a molecular weight of 355.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid is sourced from PubChem (CID 174574427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).