2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C14H14ClF3N2O3S — CID 90895681

IUPAC2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2ccc(C(F)(F)F)cc2CCl)o1
InChIInChI=1S/C14H14ClF3N2O3S/c1-8-7-19-13(23-8)9(2)20-24(21,22)12-4-3-11(14(16,17)18)5-10(12)6-15/h3-5,7,9,20H,6H2,1-2H3
InChIKeyZCTZIMOGHWBWNY-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.78
Rot. Bonds5

About 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90895681) has the molecular formula C14H14ClF3N2O3S and a molecular weight of 382.79 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90895681
Molecular FormulaC14H14ClF3N2O3S
Molecular Weight382.79 g/mol
Exact Mass382.04
IUPAC Name2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2ccc(C(F)(F)F)cc2CCl)o1
InChIInChI=1S/C14H14ClF3N2O3S/c1-8-7-19-13(23-8)9(2)20-24(21,22)12-4-3-11(14(16,17)18)5-10(12)6-15/h3-5,7,9,20H,6H2,1-2H3
InChIKeyZCTZIMOGHWBWNY-UHFFFAOYSA-N
XLogP3.78
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90895681) is 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(C)NS(=O)(=O)c2ccc(C(F)(F)F)cc2CCl)o1.
What is the InChIKey of 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZCTZIMOGHWBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3S/c1-8-7-19-13(23-8)9(2)20-24(21,22)12-4-3-11(14(16,17)18)5-10(12)6-15/h3-5,7,9,20H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 382.79 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90895681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).