N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

C18H14F3N3O3S — CID 122262229

IUPACN-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(-c2ccccc2)ncn1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)27-16-8-4-5-9-17(16)28(25,26)24-11-14-10-15(23-12-22-14)13-6-2-1-3-7-13/h1-10,12,24H,11H2
InChIKeyIRASBELQHLCMFK-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.52
Rot. Bonds6

About N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122262229) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122262229
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(-c2ccccc2)ncn1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)27-16-8-4-5-9-17(16)28(25,26)24-11-14-10-15(23-12-22-14)13-6-2-1-3-7-13/h1-10,12,24H,11H2
InChIKeyIRASBELQHLCMFK-UHFFFAOYSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262156
4-fluoro-2-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262233
2-chloro-N-[(6-phenylpyrimidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 122262182
2,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262163
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 122262719
2-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
CID 122262679
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 122263199
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
3,5-dimethyl-N-[(6-phenylpyrimidin-4-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 122262152

Frequently Asked Questions

What is the IUPAC name of N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122262229) is N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1cc(-c2ccccc2)ncn1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IRASBELQHLCMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)27-16-8-4-5-9-17(16)28(25,26)24-11-14-10-15(23-12-22-14)13-6-2-1-3-7-13/h1-10,12,24H,11H2.
What are the key properties of N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 409.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122262229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).