N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C17H13F3N4O2S — CID 2824424

IUPACN-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)12-2-1-3-14(10-12)27(25,26)24-13-6-4-11(5-7-13)15-8-9-22-16(21)23-15/h1-10,24H,(H2,21,22,23)
InChIKeyPUYMMCSOTSHPBL-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.55
Rot. Bonds4

About N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2824424) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2824424
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC NameN-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)12-2-1-3-14(10-12)27(25,26)24-13-6-4-11(5-7-13)15-8-9-22-16(21)23-15/h1-10,24H,(H2,21,22,23)
InChIKeyPUYMMCSOTSHPBL-UHFFFAOYSA-N
XLogP3.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2819593
N-(4-quinolin-7-yloxyphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14127645
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41006216
N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 29043595
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 121024186
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2824424) is N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is Nc1nccc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PUYMMCSOTSHPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-17(19,20)12-2-1-3-14(10-12)27(25,26)24-13-6-4-11(5-7-13)15-8-9-22-16(21)23-15/h1-10,24H,(H2,21,22,23).
What are the key properties of N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 394.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2824424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).