N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide

C21H16F3N5O3S — CID 170394342

IUPACN-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Oc2ccccc2)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H16F3N5O3S/c1-29-17(13-18(27-29)21(22,23)24)16-12-19(32-14-8-4-2-5-9-14)26-20(25-16)28-33(30,31)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26,28)
InChIKeyMDUCYRBSUVBQMF-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.49
Rot. Bonds6

About N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide

N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 170394342) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID170394342
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC NameN-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Oc2ccccc2)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H16F3N5O3S/c1-29-17(13-18(27-29)21(22,23)24)16-12-19(32-14-8-4-2-5-9-14)26-20(25-16)28-33(30,31)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26,28)
InChIKeyMDUCYRBSUVBQMF-UHFFFAOYSA-N
XLogP4.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-hydroxyphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394424
N-[4-phenoxy-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]benzenesulfonamide
CID 170394440
N-[4-(5-fluoro-2-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394328
4-[2-(benzenesulfonamido)-6-phenoxypyrimidin-4-yl]benzoic acid
CID 170394517
N-[4-(furan-3-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170415389
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795
N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394380
N-[4-(6-amino-3-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394362
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
N-(4-phenoxy-6-phenylpyrimidin-2-yl)-1H-pyrazole-4-sulfonamide
CID 163247892
benzenesulfonamide;5-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 142190526
N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247827

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide (CID 170394342) is N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide is Cn1nc(C(F)(F)F)cc1-c1cc(Oc2ccccc2)nc(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is MDUCYRBSUVBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-29-17(13-18(27-29)21(22,23)24)16-12-19(32-14-8-4-2-5-9-14)26-20(25-16)28-33(30,31)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26,28).
What are the key properties of N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 475.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170394342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).