8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide

C27H38F3NO2S — CID 134188453

IUPAC8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide
SMILESCCCCCCCCCCCCCCc1cc(C(=O)NOSC(F)(F)F)c2c(C)cccc2c1
InChIInChI=1S/C27H38F3NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19-23-18-15-16-21(2)25(23)24(20-22)26(32)31-33-34-27(28,29)30/h15-16,18-20H,3-14,17H2,1-2H3,(H,31,32)
InChIKeyMTUXJCLHHPUIHQ-UHFFFAOYSA-N
MW497.67 g/mol
LogP9.22
Rot. Bonds16

About 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide

8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide (PubChem CID 134188453) has the molecular formula C27H38F3NO2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound Name8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide
PubChem CID134188453
Molecular FormulaC27H38F3NO2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC Name8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide
SMILESCCCCCCCCCCCCCCc1cc(C(=O)NOSC(F)(F)F)c2c(C)cccc2c1
InChIInChI=1S/C27H38F3NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19-23-18-15-16-21(2)25(23)24(20-22)26(32)31-33-34-27(28,29)30/h15-16,18-20H,3-14,17H2,1-2H3,(H,31,32)
InChIKeyMTUXJCLHHPUIHQ-UHFFFAOYSA-N
XLogP9.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide?
The IUPAC name of 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide (CID 134188453) is 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide.
What is the SMILES notation for 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide?
The canonical SMILES for 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide is CCCCCCCCCCCCCCc1cc(C(=O)NOSC(F)(F)F)c2c(C)cccc2c1.
What is the InChIKey of 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide?
The InChIKey is MTUXJCLHHPUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19-23-18-15-16-21(2)25(23)24(20-22)26(32)31-33-34-27(28,29)30/h15-16,18-20H,3-14,17H2,1-2H3,(H,31,32).
What are the key properties of 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide?
8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 9.22, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-tetradecyl-N-(trifluoromethylsulfanyloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 134188453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).