N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

C24H24F6N2O5S — CID 18778770

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O5S/c1-15-16(2)31-37-22(15)32(14-36-13-12-35-3)38(33,34)20-7-5-4-6-19(20)17-8-10-18(11-9-17)21(25)23(26,27)24(28,29)30/h4-11,21H,12-14H2,1-3H3
InChIKeyYMDFRWNQXFHDGD-UHFFFAOYSA-N
MW566.52 g/mol
LogP5.98
Rot. Bonds11

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 18778770) has the molecular formula C24H24F6N2O5S and a molecular weight of 566.52 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID18778770
Molecular FormulaC24H24F6N2O5S
Molecular Weight566.52 g/mol
Exact Mass566.13
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O5S/c1-15-16(2)31-37-22(15)32(14-36-13-12-35-3)38(33,34)20-7-5-4-6-19(20)17-8-10-18(11-9-17)21(25)23(26,27)24(28,29)30/h4-11,21H,12-14H2,1-3H3
InChIKeyYMDFRWNQXFHDGD-UHFFFAOYSA-N
XLogP5.98
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 18778770) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is YMDFRWNQXFHDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O5S/c1-15-16(2)31-37-22(15)32(14-36-13-12-35-3)38(33,34)20-7-5-4-6-19(20)17-8-10-18(11-9-17)21(25)23(26,27)24(28,29)30/h4-11,21H,12-14H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 566.52 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,2,2,3,3,3-hexafluoropropyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 18778770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).