N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide

C24H28F3N5O4S2 — CID 67273590

IUPACN-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide
SMILESCCN1C(C(F)(F)F)=NC(N2CCNCC2)=C(NS(=O)(=O)c2ccccc2)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28F3N5O4S2/c1-3-32-21(17-9-11-18(12-10-17)37(2,33)34)20(30-38(35,36)19-7-5-4-6-8-19)22(29-23(32)24(25,26)27)31-15-13-28-14-16-31/h4-12,21,28,30H,3,13-16H2,1-2H3
InChIKeyVRSFVDTWWRNLBJ-UHFFFAOYSA-N
MW571.65 g/mol
LogP2.48
Rot. Bonds7

About N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide

N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide (PubChem CID 67273590) has the molecular formula C24H28F3N5O4S2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide
PubChem CID67273590
Molecular FormulaC24H28F3N5O4S2
Molecular Weight571.65 g/mol
Exact Mass571.15
IUPAC NameN-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide
SMILESCCN1C(C(F)(F)F)=NC(N2CCNCC2)=C(NS(=O)(=O)c2ccccc2)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28F3N5O4S2/c1-3-32-21(17-9-11-18(12-10-17)37(2,33)34)20(30-38(35,36)19-7-5-4-6-8-19)22(29-23(32)24(25,26)27)31-15-13-28-14-16-31/h4-12,21,28,30H,3,13-16H2,1-2H3
InChIKeyVRSFVDTWWRNLBJ-UHFFFAOYSA-N
XLogP2.48
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide (CID 67273590) is N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide is CCN1C(C(F)(F)F)=NC(N2CCNCC2)=C(NS(=O)(=O)c2ccccc2)C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is VRSFVDTWWRNLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4S2/c1-3-32-21(17-9-11-18(12-10-17)37(2,33)34)20(30-38(35,36)19-7-5-4-6-8-19)22(29-23(32)24(25,26)27)31-15-13-28-14-16-31/h4-12,21,28,30H,3,13-16H2,1-2H3.
What are the key properties of N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide?
N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 571.65 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)-4H-pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 67273590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).