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

C17H28N2O5S — CID 174574426

IUPACazane;2,3,4,6-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.N
InChIInChI=1S/C17H25NO5S.H3N/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);1H3
InChIKeyXJLPHRLLWJYSPF-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.89
Rot. Bonds7

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

azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid (PubChem CID 174574426) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
PubChem CID174574426
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Nameazane;2,3,4,6-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.N
InChIInChI=1S/C17H25NO5S.H3N/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);1H3
InChIKeyXJLPHRLLWJYSPF-UHFFFAOYSA-N
XLogP2.89
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The IUPAC name of azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid (CID 174574426) is azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid.
What is the SMILES notation for azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The canonical SMILES for azane;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.N.
What is the InChIKey of azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
The InChIKey is XJLPHRLLWJYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S.H3N/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);1H3.
What are the key properties of azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid?
azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid has a molecular weight of 372.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid is sourced from PubChem (CID 174574426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).