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

C23H24F3N5O4S2 — CID 58089369

IUPACN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCNCC2)cc1
InChIInChI=1S/C23H24F3N5O4S2/c1-27-37(34,35)18-9-3-15(4-10-18)19-20(16-5-7-17(8-6-16)36(2,32)33)29-22(23(24,25)26)30-21(19)31-13-11-28-12-14-31/h3-10,27-28H,11-14H2,1-2H3
InChIKeyIUXHNVGYTLKSRP-UHFFFAOYSA-N
MW555.60 g/mol
LogP2.55
Rot. Bonds6

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

N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 58089369) has the molecular formula C23H24F3N5O4S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID58089369
Molecular FormulaC23H24F3N5O4S2
Molecular Weight555.60 g/mol
Exact Mass555.12
IUPAC NameN-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc(C(F)(F)F)nc2N2CCNCC2)cc1
InChIInChI=1S/C23H24F3N5O4S2/c1-27-37(34,35)18-9-3-15(4-10-18)19-20(16-5-7-17(8-6-16)36(2,32)33)29-22(23(24,25)26)30-21(19)31-13-11-28-12-14-31/h3-10,27-28H,11-14H2,1-2H3
InChIKeyIUXHNVGYTLKSRP-UHFFFAOYSA-N
XLogP2.55
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (CID 58089369) is N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-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)nc2N2CCNCC2)cc1.
What is the InChIKey of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is IUXHNVGYTLKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S2/c1-27-37(34,35)18-9-3-15(4-10-18)19-20(16-5-7-17(8-6-16)36(2,32)33)29-22(23(24,25)26)30-21(19)31-13-11-28-12-14-31/h3-10,27-28H,11-14H2,1-2H3.
What are the key properties of N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 555.60 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 58089369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).