N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

C24H25F3N4O4S2 — CID 24957920

IUPACN-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)c1
InChIInChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-8-6-7-17(15-19)20-21(16-9-11-18(12-10-16)36(2,32)33)29-23(24(25,26)27)30-22(20)31-13-4-3-5-14-31/h6-12,15,28H,3-5,13-14H2,1-2H3
InChIKeyKZHYWZHHLZBKLQ-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.13
Rot. Bonds6

About N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 24957920) has the molecular formula C24H25F3N4O4S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID24957920
Molecular FormulaC24H25F3N4O4S2
Molecular Weight554.62 g/mol
Exact Mass554.13
IUPAC NameN-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)c1
InChIInChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-8-6-7-17(15-19)20-21(16-9-11-18(12-10-16)36(2,32)33)29-23(24(25,26)27)30-22(20)31-13-4-3-5-14-31/h6-12,15,28H,3-5,13-14H2,1-2H3
InChIKeyKZHYWZHHLZBKLQ-UHFFFAOYSA-N
XLogP4.13
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
CID 87333021
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 24961953
3-(3-methylsulfonylphenyl)-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 19594576
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
3-(4-methylsulfonylphenyl)-2-piperidin-1-yl-4-(trifluoromethyl)pyridine
CID 54062592
4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
CID 24962678
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
CID 154084500
ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 24957542
3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
CID 143840082
4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 82899212

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (CID 24957920) is N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is CNS(=O)(=O)c1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)c1.
What is the InChIKey of N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is KZHYWZHHLZBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-8-6-7-17(15-19)20-21(16-9-11-18(12-10-16)36(2,32)33)29-23(24(25,26)27)30-22(20)31-13-4-3-5-14-31/h6-12,15,28H,3-5,13-14H2,1-2H3.
What are the key properties of N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 554.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 24957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).