methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate

C21H41NO4S — CID 87221269

IUPACmethyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)OC
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23)/b11-10-
InChIKeyIBZIGFRCTDQIOI-KHPPLWFESA-N
MW403.63 g/mol
LogP5.12
Rot. Bonds19

About methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate

methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate (PubChem CID 87221269) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
PubChem CID87221269
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Namemethyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)OC
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23)/b11-10-
InChIKeyIBZIGFRCTDQIOI-KHPPLWFESA-N
XLogP5.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The IUPAC name of methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate (CID 87221269) is methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate.
What is the SMILES notation for methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The canonical SMILES for methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The InChIKey is IBZIGFRCTDQIOI-KHPPLWFESA-N. The full InChI is InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23)/b11-10-.
What are the key properties of methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate has a molecular weight of 403.63 g/mol, XLogP of 5.12, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 87221269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).