N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide

C30H37F3N2O4S — CID 70209244

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide
SMILESC=CC(CCCCCC)c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC(F)(F)F)c1C
InChIInChI=1S/C30H37F3N2O4S/c1-6-8-9-10-13-23(7-2)24-16-17-25(27(21(24)4)18-38-19-30(31,32)33)26-14-11-12-15-28(26)40(36,37)35-29-20(3)22(5)39-34-29/h7,11-12,14-17,23H,2,6,8-10,13,18-19H2,1,3-5H3,(H,34,35)
InChIKeyREGPDZKGPZGBSC-UHFFFAOYSA-N
MW578.70 g/mol
LogP8.39
Rot. Bonds14

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide (PubChem CID 70209244) has the molecular formula C30H37F3N2O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide
PubChem CID70209244
Molecular FormulaC30H37F3N2O4S
Molecular Weight578.70 g/mol
Exact Mass578.24
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide
SMILESC=CC(CCCCCC)c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC(F)(F)F)c1C
InChIInChI=1S/C30H37F3N2O4S/c1-6-8-9-10-13-23(7-2)24-16-17-25(27(21(24)4)18-38-19-30(31,32)33)26-14-11-12-15-28(26)40(36,37)35-29-20(3)22(5)39-34-29/h7,11-12,14-17,23H,2,6,8-10,13,18-19H2,1,3-5H3,(H,34,35)
InChIKeyREGPDZKGPZGBSC-UHFFFAOYSA-N
XLogP8.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide (CID 70209244) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide is C=CC(CCCCCC)c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC(F)(F)F)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide?
The InChIKey is REGPDZKGPZGBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O4S/c1-6-8-9-10-13-23(7-2)24-16-17-25(27(21(24)4)18-38-19-30(31,32)33)26-14-11-12-15-28(26)40(36,37)35-29-20(3)22(5)39-34-29/h7,11-12,14-17,23H,2,6,8-10,13,18-19H2,1,3-5H3,(H,34,35).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide has a molecular weight of 578.70 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-methyl-4-non-1-en-3-yl-2-(2,2,2-trifluoroethoxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).