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

C20H21FN4O3S — CID 90312796

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-2-15(12-26)25-29(27,28)19-6-4-3-5-17(19)13-7-8-16(18(21)9-13)14-10-23-20(22)24-11-14/h3-11,15,25-26H,2,12H2,1H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyCVJSMZIDIXBJJE-HNNXBMFYSA-N
MW416.48 g/mol
LogP2.58
Rot. Bonds7

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide (PubChem CID 90312796) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
PubChem CID90312796
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-2-15(12-26)25-29(27,28)19-6-4-3-5-17(19)13-7-8-16(18(21)9-13)14-10-23-20(22)24-11-14/h3-11,15,25-26H,2,12H2,1H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyCVJSMZIDIXBJJE-HNNXBMFYSA-N
XLogP2.58
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 77844749
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 77844805
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
CID 90313380
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 57446795
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]biphenyl-2-sulfonamide
CID 77844754
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[(1R)-1-(hydroxymethyl)propyl]biphenyl-2-sulfonamide
CID 77844803
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]biphenyl-2-sulfonamide
CID 77844862
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-4-(trifluoromethyl)biphenyl-2-sulfonamide
CID 90312662
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide
CID 90312708

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide (CID 90312796) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide?
The InChIKey is CVJSMZIDIXBJJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-2-15(12-26)25-29(27,28)19-6-4-3-5-17(19)13-7-8-16(18(21)9-13)14-10-23-20(22)24-11-14/h3-11,15,25-26H,2,12H2,1H3,(H2,22,23,24)/t15-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90312796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).