2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C19H16F4N4O2S — CID 90314834

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C19H16F4N4O2S/c1-11(19(21,22)23)27-30(28,29)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-25-18(24)26-10-13/h2-11,27H,1H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyVZRZEMNWFKWASD-NSHDSACASA-N
MW440.42 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 90314834) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID90314834
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C19H16F4N4O2S/c1-11(19(21,22)23)27-30(28,29)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-25-18(24)26-10-13/h2-11,27H,1H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyVZRZEMNWFKWASD-NSHDSACASA-N
XLogP3.76
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 77844864
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 77844920
N-tert-butyl-2-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313567
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 90314172
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
N-[[4-[2-(benzylamino)pyrimidin-5-yl]phenyl]methyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44530951
5-[(4-Methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 56665739
5-[[2-Fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine
CID 56682645
4-amino-N-[4-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
CID 5337444
N-{1-Cyclohexyl-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-4-fluoro-benzenesulfonamide
CID 15729907
4-Fluoro-N-{1-(4-fluoro-naphthalen-1-yl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-benzenesulfonamide
CID 15729921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 90314834) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is VZRZEMNWFKWASD-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c1-11(19(21,22)23)27-30(28,29)17-5-3-2-4-15(17)12-6-7-14(16(20)8-12)13-9-25-18(24)26-10-13/h2-11,27H,1H3,(H2,24,25,26)/t11-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 440.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90314834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).