1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide

C16H10F3N3O4S2 — CID 15838552

IUPAC1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide
SMILESO=[N+]([O-])c1ccc(-c2sc(NS(=O)(=O)C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H10F3N3O4S2/c17-16(18,19)28(25,26)21-15-20-13(10-4-2-1-3-5-10)14(27-15)11-6-8-12(9-7-11)22(23)24/h1-9H,(H,20,21)
InChIKeyJFFXHRWZONPPQC-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.65
Rot. Bonds5

About 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide (PubChem CID 15838552) has the molecular formula C16H10F3N3O4S2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide
PubChem CID15838552
Molecular FormulaC16H10F3N3O4S2
Molecular Weight429.40 g/mol
Exact Mass429.01
IUPAC Name1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide
SMILESO=[N+]([O-])c1ccc(-c2sc(NS(=O)(=O)C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H10F3N3O4S2/c17-16(18,19)28(25,26)21-15-20-13(10-4-2-1-3-5-10)14(27-15)11-6-8-12(9-7-11)22(23)24/h1-9H,(H,20,21)
InChIKeyJFFXHRWZONPPQC-UHFFFAOYSA-N
XLogP4.65
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
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CID 18279241
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 94848933
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 126059630
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 126057492
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide (CID 15838552) is 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide is O=[N+]([O-])c1ccc(-c2sc(NS(=O)(=O)C(F)(F)F)nc2-c2ccccc2)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide?
The InChIKey is JFFXHRWZONPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4S2/c17-16(18,19)28(25,26)21-15-20-13(10-4-2-1-3-5-10)14(27-15)11-6-8-12(9-7-11)22(23)24/h1-9H,(H,20,21).
What are the key properties of 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide has a molecular weight of 429.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 15838552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).