2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide

C20H20F2N4O2S — CID 90313042

IUPAC2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1F
InChIInChI=1S/C20H20F2N4O2S/c1-20(2,3)26-29(27,28)16-7-5-4-6-14(16)15-9-8-13(17(21)18(15)22)12-10-24-19(23)25-11-12/h4-11,26H,1-3H3,(H2,23,24,25)
InChIKeyIWUANSFXUKSMRZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.75
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90313042) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90313042
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1F
InChIInChI=1S/C20H20F2N4O2S/c1-20(2,3)26-29(27,28)16-7-5-4-6-14(16)15-9-8-13(17(21)18(15)22)12-10-24-19(23)25-11-12/h4-11,26H,1-3H3,(H2,23,24,25)
InChIKeyIWUANSFXUKSMRZ-UHFFFAOYSA-N
XLogP3.75
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
4-(4-Phenylpyrimidin-2-ylamino)benzenesulfonamide
CID 11558904
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-(1-methylcyclobutyl)benzenesulfonamide
CID 90313929
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
4-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 653841
4-[2-(2-Fluoro-5-methylanilino)pyrimidin-4-yl]benzenesulfonamide
CID 52943026
4-amino-N-[4-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
CID 5337444
4-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-ylamino)-benzenesulfonamide
CID 11559659
5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 70689786

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90313042) is 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is IWUANSFXUKSMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-20(2,3)26-29(27,28)16-7-5-4-6-14(16)15-9-8-13(17(21)18(15)22)12-10-24-19(23)25-11-12/h4-11,26H,1-3H3,(H2,23,24,25).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 3.75, 4 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)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90313042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).