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

C24H25F3N4O4S2 — CID 58089424

IUPACN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)cc1
InChIInChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-12-6-16(7-13-19)20-21(17-8-10-18(11-9-17)36(2,32)33)29-23(24(25,26)27)30-22(20)31-14-4-3-5-15-31/h6-13,28H,3-5,14-15H2,1-2H3
InChIKeyQLYKOJJDSHCBBI-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.13
Rot. Bonds6

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

N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 58089424) has the molecular formula C24H25F3N4O4S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID58089424
Molecular FormulaC24H25F3N4O4S2
Molecular Weight554.62 g/mol
Exact Mass554.13
IUPAC NameN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)cc1
InChIInChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-12-6-16(7-13-19)20-21(17-8-10-18(11-9-17)36(2,32)33)29-23(24(25,26)27)30-22(20)31-14-4-3-5-15-31/h6-13,28H,3-5,14-15H2,1-2H3
InChIKeyQLYKOJJDSHCBBI-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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (CID 58089424) is N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCCCC2)cc1.
What is the InChIKey of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is QLYKOJJDSHCBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4S2/c1-28-37(34,35)19-12-6-16(7-13-19)20-21(17-8-10-18(11-9-17)36(2,32)33)29-23(24(25,26)27)30-22(20)31-14-4-3-5-15-31/h6-13,28H,3-5,14-15H2,1-2H3.
What are the key properties of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
N-methyl-4-[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-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 58089424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).