N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C18H15F3N4O3S — CID 42628828

IUPACN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24)
InChIKeyIQTSERMRWSERDI-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.16
Rot. Bonds6

About N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 42628828) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID42628828
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC NameN-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24)
InChIKeyIQTSERMRWSERDI-UHFFFAOYSA-N
XLogP4.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
CID 58560806
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
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
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
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
CID 143814531
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[2-methyl-5-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25138217
N-[2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 25138206
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]methanesulfonamide?
The IUPAC name of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 42628828) is N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=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]methanesulfonamide?
The InChIKey is IQTSERMRWSERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24).
What are the key properties of N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 424.40 g/mol, XLogP of 4.16, 6 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]methanesulfonamide is sourced from PubChem (CID 42628828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).