[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate

C28H43NO5S — CID 42775973

IUPAC[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)Cc1ccco1
InChIInChI=1S/C28H43NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-28(30)29(24-27-19-16-21-33-27)23-25-17-15-18-26(22-25)34-35(31,32)4-2/h15-19,21-22H,3-14,20,23-24H2,1-2H3
InChIKeyYFTPRMIEEWBHLP-UHFFFAOYSA-N
MW505.72 g/mol
LogP7.24
Rot. Bonds19

About [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate

[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42775973) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42775973
Molecular FormulaC28H43NO5S
Molecular Weight505.72 g/mol
Exact Mass505.29
IUPAC Name[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)Cc1ccco1
InChIInChI=1S/C28H43NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-28(30)29(24-27-19-16-21-33-27)23-25-17-15-18-26(22-25)34-35(31,32)4-2/h15-19,21-22H,3-14,20,23-24H2,1-2H3
InChIKeyYFTPRMIEEWBHLP-UHFFFAOYSA-N
XLogP7.24
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)dodecanamide
CID 42707913
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557
N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]hexanamide
CID 60592362

Frequently Asked Questions

What is the IUPAC name of [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate (CID 42775973) is [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate is CCCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)Cc1ccco1.
What is the InChIKey of [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is YFTPRMIEEWBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-28(30)29(24-27-19-16-21-33-27)23-25-17-15-18-26(22-25)34-35(31,32)4-2/h15-19,21-22H,3-14,20,23-24H2,1-2H3.
What are the key properties of [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 505.72 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42775973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).