N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide

C22H23F3N4O3S — CID 58560806

IUPACN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C22H23F3N4O3S/c1-3-4-15(2)33(30,31)29-18-7-5-16(6-8-18)20-13-21(27-14-26-20)28-17-9-11-19(12-10-17)32-22(23,24)25/h5-15,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyWZGIJSGOZRKXTA-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.72
Rot. Bonds9

About N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide

N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide (PubChem CID 58560806) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
PubChem CID58560806
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC NameN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C22H23F3N4O3S/c1-3-4-15(2)33(30,31)29-18-7-5-16(6-8-18)20-13-21(27-14-26-20)28-17-9-11-19(12-10-17)32-22(23,24)25/h5-15,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyWZGIJSGOZRKXTA-UHFFFAOYSA-N
XLogP5.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 42628828
6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 68628098
N,N-diethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 58560869
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
CID 143814531
6-[4-(2-aminoethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 166112975
6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 42635096
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
N-[4-(6-propoxypyridazin-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 41349150
2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 174488015

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide?
The IUPAC name of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide (CID 58560806) is N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide.
What is the SMILES notation for N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide?
The canonical SMILES for N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide is CCCC(C)S(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.
What is the InChIKey of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide?
The InChIKey is WZGIJSGOZRKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-3-4-15(2)33(30,31)29-18-7-5-16(6-8-18)20-13-21(27-14-26-20)28-17-9-11-19(12-10-17)32-22(23,24)25/h5-15,29H,3-4H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide?
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide has a molecular weight of 480.51 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide is sourced from PubChem (CID 58560806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).