N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide

C22H19F6N3O4S — CID 11444020

IUPACN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C22H19F6N3O4S/c1-14-3-6-16(7-4-14)36(32,33)31(2)20-29-10-9-18(30-20)17-11-15(34-12-21(23,24)25)5-8-19(17)35-13-22(26,27)28/h3-11H,12-13H2,1-2H3
InChIKeyAPVZKSAYNDKUNV-UHFFFAOYSA-N
MW535.47 g/mol
LogP5.16
Rot. Bonds8

About N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide

N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 11444020) has the molecular formula C22H19F6N3O4S and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID11444020
Molecular FormulaC22H19F6N3O4S
Molecular Weight535.47 g/mol
Exact Mass535.10
IUPAC NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C22H19F6N3O4S/c1-14-3-6-16(7-4-14)36(32,33)31(2)20-29-10-9-18(30-20)17-11-15(34-12-21(23,24)25)5-8-19(17)35-13-22(26,27)28/h3-11H,12-13H2,1-2H3
InChIKeyAPVZKSAYNDKUNV-UHFFFAOYSA-N
XLogP5.16
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide (CID 11444020) is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1.
What is the InChIKey of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is APVZKSAYNDKUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O4S/c1-14-3-6-16(7-4-14)36(32,33)31(2)20-29-10-9-18(30-20)17-11-15(34-12-21(23,24)25)5-8-19(17)35-13-22(26,27)28/h3-11H,12-13H2,1-2H3.
What are the key properties of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 535.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 11444020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).