ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate

C21H41NO4S — CID 174751414

IUPACethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCC)S(=O)(=O)OCC
InChIInChI=1S/C21H41NO4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22-20(23)6-2)27(24,25)26-7-3/h6H,2,5,7-19H2,1,3-4H3,(H,22,23)
InChIKeyRYNSRJOVJDFCIV-UHFFFAOYSA-N
MW403.63 g/mol
LogP5.46
Rot. Bonds18

About ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate

ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate (PubChem CID 174751414) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
PubChem CID174751414
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Nameethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCC)S(=O)(=O)OCC
InChIInChI=1S/C21H41NO4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22-20(23)6-2)27(24,25)26-7-3/h6H,2,5,7-19H2,1,3-4H3,(H,22,23)
InChIKeyRYNSRJOVJDFCIV-UHFFFAOYSA-N
XLogP5.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate 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

sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
CID 158599101
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
N-(2-butyl-2-methyloctyl)prop-2-enamide
CID 130271966
N-[2-(4-methylundecan-4-ylsulfonyl)ethyl]prop-2-enamide
CID 138622924
ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
CID 141132804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate?
The IUPAC name of ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate (CID 174751414) is ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate.
What is the SMILES notation for ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate?
The canonical SMILES for ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate is C=CC(=O)NC(C)(CCCCCCCCCCCCCC)S(=O)(=O)OCC.
What is the InChIKey of ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate?
The InChIKey is RYNSRJOVJDFCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22-20(23)6-2)27(24,25)26-7-3/h6H,2,5,7-19H2,1,3-4H3,(H,22,23).
What are the key properties of ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate?
ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate has a molecular weight of 403.63 g/mol, XLogP of 5.46, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate is sourced from PubChem (CID 174751414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).