[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate

C22H38N2O4S — CID 3081351

IUPAC[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate
SMILESCCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)24-19-18-20-14-16-21(17-15-20)28-29(23,26)27/h14-17H,2-13,18-19H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyMBODHUVGZPZRBW-UHFFFAOYSA-N
MW426.62 g/mol
LogP4.63
Rot. Bonds17

About [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate

[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate (PubChem CID 3081351) has the molecular formula C22H38N2O4S and a molecular weight of 426.62 g/mol. Its IUPAC name is [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate
PubChem CID3081351
Molecular FormulaC22H38N2O4S
Molecular Weight426.62 g/mol
Exact Mass426.26
IUPAC Name[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate
SMILESCCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)24-19-18-20-14-16-21(17-15-20)28-29(23,26)27/h14-17H,2-13,18-19H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyMBODHUVGZPZRBW-UHFFFAOYSA-N
XLogP4.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate?
The IUPAC name of [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate (CID 3081351) is [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate is CCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate?
The InChIKey is MBODHUVGZPZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)24-19-18-20-14-16-21(17-15-20)28-29(23,26)27/h14-17H,2-13,18-19H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate?
[4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate has a molecular weight of 426.62 g/mol, XLogP of 4.63, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tetradecanoylamino)ethyl]phenyl] sulfamate is sourced from PubChem (CID 3081351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).