2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

C15H18BrF3N2O3S2 — CID 19384241

IUPAC2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCCC(F)C(F)(F)Br)nc2c1
InChIInChI=1S/C15H18BrF3N2O3S2/c1-3-21(4-2)26(22,23)10-5-6-12-11(9-10)20-14(24-12)25-8-7-13(17)15(16,18)19/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOGCMORQHOPWBJG-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.67
Rot. Bonds9

About 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 19384241) has the molecular formula C15H18BrF3N2O3S2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID19384241
Molecular FormulaC15H18BrF3N2O3S2
Molecular Weight475.35 g/mol
Exact Mass473.99
IUPAC Name2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCCC(F)C(F)(F)Br)nc2c1
InChIInChI=1S/C15H18BrF3N2O3S2/c1-3-21(4-2)26(22,23)10-5-6-12-11(9-10)20-14(24-12)25-8-7-13(17)15(16,18)19/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOGCMORQHOPWBJG-UHFFFAOYSA-N
XLogP4.67
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
CID 16560317
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322537
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2340845
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 30834186
N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
CID 112786832

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (CID 19384241) is 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCCC(F)C(F)(F)Br)nc2c1.
What is the InChIKey of 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is OGCMORQHOPWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O3S2/c1-3-21(4-2)26(22,23)10-5-6-12-11(9-10)20-14(24-12)25-8-7-13(17)15(16,18)19/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 475.35 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 19384241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).