3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide

C16H13F3N2O4S2 — CID 16621028

IUPAC3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccccc3SCC(F)(F)F)cc2N1
InChIInChI=1S/C16H13F3N2O4S2/c17-16(18,19)9-26-14-4-2-1-3-11(14)21-27(23,24)10-5-6-13-12(7-10)20-15(22)8-25-13/h1-7,21H,8-9H2,(H,20,22)
InChIKeyUMYLPOQOKYBPNP-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.47
Rot. Bonds5

About 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16621028) has the molecular formula C16H13F3N2O4S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16621028
Molecular FormulaC16H13F3N2O4S2
Molecular Weight418.42 g/mol
Exact Mass418.03
IUPAC Name3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccccc3SCC(F)(F)F)cc2N1
InChIInChI=1S/C16H13F3N2O4S2/c17-16(18,19)9-26-14-4-2-1-3-11(14)21-27(23,24)10-5-6-13-12(7-10)20-15(22)8-25-13/h1-7,21H,8-9H2,(H,20,22)
InChIKeyUMYLPOQOKYBPNP-UHFFFAOYSA-N
XLogP3.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16615646
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615812
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
3-oxo-N-(2-propoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 16615861
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 18147171
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide (CID 16621028) is 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccccc3SCC(F)(F)F)cc2N1.
What is the InChIKey of 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is UMYLPOQOKYBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S2/c17-16(18,19)9-26-14-4-2-1-3-11(14)21-27(23,24)10-5-6-13-12(7-10)20-15(22)8-25-13/h1-7,21H,8-9H2,(H,20,22).
What are the key properties of 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 418.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16621028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).