[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate

C20H35NO5S — CID 175419711

IUPAC[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(OS(C)(=O)=O)o1
InChIInChI=1S/C20H35NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20(22)18-15-16-19(25-18)26-27(2,23)24/h15-16H,3-14,17H2,1-2H3,(H,21,22)
InChIKeyXGCOTIIIWHQRDW-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.05
Rot. Bonds16

About [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate

[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate (PubChem CID 175419711) has the molecular formula C20H35NO5S and a molecular weight of 401.57 g/mol. Its IUPAC name is [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate
PubChem CID175419711
Molecular FormulaC20H35NO5S
Molecular Weight401.57 g/mol
Exact Mass401.22
IUPAC Name[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(OS(C)(=O)=O)o1
InChIInChI=1S/C20H35NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20(22)18-15-16-19(25-18)26-27(2,23)24/h15-16H,3-14,17H2,1-2H3,(H,21,22)
InChIKeyXGCOTIIIWHQRDW-UHFFFAOYSA-N
XLogP5.05
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
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

N-butyl-5-phenoxyfuran-2-carboxamide
CID 127265058
5-(aminomethyl)-N-octylfuran-2-carboxamide
CID 115567865
N-butyl-5-sulfamoylfuran-2-carboxamide
CID 47175951
5-bromo-N-[3-(heptylamino)-3-oxopropyl]furan-2-carboxamide
CID 3670554
N-butyl-5-(2-chlorophenoxy)furan-2-carboxamide
CID 91938782
5-[(3,5-dimethylphenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19463237
N-hexyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414016
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
N-hexyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457206
5-(2,4-dichlorophenyl)-N-hexylfuran-2-carboxamide
CID 3764379
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073

Frequently Asked Questions

What is the IUPAC name of [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate?
The IUPAC name of [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate (CID 175419711) is [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate.
What is the SMILES notation for [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate?
The canonical SMILES for [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate is CCCCCCCCCCCCCCNC(=O)c1ccc(OS(C)(=O)=O)o1.
What is the InChIKey of [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate?
The InChIKey is XGCOTIIIWHQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20(22)18-15-16-19(25-18)26-27(2,23)24/h15-16H,3-14,17H2,1-2H3,(H,21,22).
What are the key properties of [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate?
[5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate has a molecular weight of 401.57 g/mol, XLogP of 5.05, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tetradecylcarbamoyl)furan-2-yl] methanesulfonate is sourced from PubChem (CID 175419711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).