3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

C27H26F3N7O4S — CID 24961953

IUPAC3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCOc1cc(N2CCN(c3nc(C(F)(F)F)nc(-c4ccccc4)c3-c3cccc(S(N)(=O)=O)c3)CC2)nc(OC)n1
InChIInChI=1S/C27H26F3N7O4S/c1-40-21-16-20(32-26(33-21)41-2)36-11-13-37(14-12-36)24-22(18-9-6-10-19(15-18)42(31,38)39)23(17-7-4-3-5-8-17)34-25(35-24)27(28,29)30/h3-10,15-16H,11-14H2,1-2H3,(H2,31,38,39)
InChIKeyCQUOXCRSDIQSBH-UHFFFAOYSA-N
MW601.61 g/mol
LogP3.61
Rot. Bonds7

About 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 24961953) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID24961953
Molecular FormulaC27H26F3N7O4S
Molecular Weight601.61 g/mol
Exact Mass601.17
IUPAC Name3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCOc1cc(N2CCN(c3nc(C(F)(F)F)nc(-c4ccccc4)c3-c3cccc(S(N)(=O)=O)c3)CC2)nc(OC)n1
InChIInChI=1S/C27H26F3N7O4S/c1-40-21-16-20(32-26(33-21)41-2)36-11-13-37(14-12-36)24-22(18-9-6-10-19(15-18)42(31,38)39)23(17-7-4-3-5-8-17)34-25(35-24)27(28,29)30/h3-10,15-16H,11-14H2,1-2H3,(H2,31,38,39)
InChIKeyCQUOXCRSDIQSBH-UHFFFAOYSA-N
XLogP3.61
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (CID 24961953) is 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is COc1cc(N2CCN(c3nc(C(F)(F)F)nc(-c4ccccc4)c3-c3cccc(S(N)(=O)=O)c3)CC2)nc(OC)n1.
What is the InChIKey of 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is CQUOXCRSDIQSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-40-21-16-20(32-26(33-21)41-2)36-11-13-37(14-12-36)24-22(18-9-6-10-19(15-18)42(31,38)39)23(17-7-4-3-5-8-17)34-25(35-24)27(28,29)30/h3-10,15-16H,11-14H2,1-2H3,(H2,31,38,39).
What are the key properties of 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 601.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-6-phenyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 24961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).