N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide

C25H25F6N3O4S2 — CID 3648197

IUPACN-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C25H25F6N3O4S2/c1-23(2,3)16-4-10-19(11-5-16)40(35,36)34-17-6-8-18(9-7-17)39-13-20-32-21(37-14-24(26,27)28)12-22(33-20)38-15-25(29,30)31/h4-12,34H,13-15H2,1-3H3
InChIKeyPOEXFKMZRRRKEJ-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.75
Rot. Bonds10

About N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide

N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 3648197) has the molecular formula C25H25F6N3O4S2 and a molecular weight of 609.61 g/mol. Its IUPAC name is N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide
PubChem CID3648197
Molecular FormulaC25H25F6N3O4S2
Molecular Weight609.61 g/mol
Exact Mass609.12
IUPAC NameN-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C25H25F6N3O4S2/c1-23(2,3)16-4-10-19(11-5-16)40(35,36)34-17-6-8-18(9-7-17)39-13-20-32-21(37-14-24(26,27)28)12-22(33-20)38-15-25(29,30)31/h4-12,34H,13-15H2,1-3H3
InChIKeyPOEXFKMZRRRKEJ-UHFFFAOYSA-N
XLogP6.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide (CID 3648197) is N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1.
What is the InChIKey of N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is POEXFKMZRRRKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O4S2/c1-23(2,3)16-4-10-19(11-5-16)40(35,36)34-17-6-8-18(9-7-17)39-13-20-32-21(37-14-24(26,27)28)12-22(33-20)38-15-25(29,30)31/h4-12,34H,13-15H2,1-3H3.
What are the key properties of N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide?
N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 609.61 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 3648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).