N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C15H10ClF3N2O4S2 — CID 42942032

IUPACN-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3SC(Cl)C(F)(F)F)cc2o1
InChIInChI=1S/C15H10ClF3N2O4S2/c16-13(15(17,18)19)26-12-4-2-1-3-10(12)21-27(23,24)8-5-6-9-11(7-8)25-14(22)20-9/h1-7,13,21H,(H,20,22)
InChIKeyQRSCSAZNGLCGOF-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 42942032) has the molecular formula C15H10ClF3N2O4S2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID42942032
Molecular FormulaC15H10ClF3N2O4S2
Molecular Weight438.84 g/mol
Exact Mass437.97
IUPAC NameN-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3SC(Cl)C(F)(F)F)cc2o1
InChIInChI=1S/C15H10ClF3N2O4S2/c16-13(15(17,18)19)26-12-4-2-1-3-10(12)21-27(23,24)8-5-6-9-11(7-8)25-14(22)20-9/h1-7,13,21H,(H,20,22)
InChIKeyQRSCSAZNGLCGOF-UHFFFAOYSA-N
XLogP4.14
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110778576
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 43018778
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648168
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 94109831
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270
2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid
CID 108783001
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-N-prop-2-enylbenzamide
CID 46680428
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 155962881
N-(5-tert-butyl-2-methoxyphenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 39919060
2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110318496
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 42942032) is N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3SC(Cl)C(F)(F)F)cc2o1.
What is the InChIKey of N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is QRSCSAZNGLCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4S2/c16-13(15(17,18)19)26-12-4-2-1-3-10(12)21-27(23,24)8-5-6-9-11(7-8)25-14(22)20-9/h1-7,13,21H,(H,20,22).
What are the key properties of N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 438.84 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 42942032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).