3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide

C18H14F4N2O3S2 — CID 112823123

IUPAC3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1F
InChIInChI=1S/C18H14F4N2O3S2/c1-27-16-6-5-14(9-15(16)19)29(25,26)24-17-23-10-13(28-17)8-11-3-2-4-12(7-11)18(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24)
InChIKeyUCWWYIPEZRMCIV-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.70
Rot. Bonds6

About 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide

3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 112823123) has the molecular formula C18H14F4N2O3S2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID112823123
Molecular FormulaC18H14F4N2O3S2
Molecular Weight446.45 g/mol
Exact Mass446.04
IUPAC Name3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1F
InChIInChI=1S/C18H14F4N2O3S2/c1-27-16-6-5-14(9-15(16)19)29(25,26)24-17-23-10-13(28-17)8-11-3-2-4-12(7-11)18(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24)
InChIKeyUCWWYIPEZRMCIV-UHFFFAOYSA-N
XLogP4.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 93202751
2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 24575784
2-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 51328951
methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 112812076
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71897184
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 112818482
6-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 45267552
4-(cyclopropylsulfamoyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 37038345
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 112812064
3-fluoro-4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19109341
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 3991305

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 112823123) is 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is UCWWYIPEZRMCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3S2/c1-27-16-6-5-14(9-15(16)19)29(25,26)24-17-23-10-13(28-17)8-11-3-2-4-12(7-11)18(20,21)22/h2-7,9-10H,8H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 112823123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).