N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide

C21H24FN5O2S — CID 50752358

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H24FN5O2S/c1-4-27(5-2)21-14-20(23-15(3)24-21)25-17-8-10-18(11-9-17)26-30(28,29)19-12-6-16(22)7-13-19/h6-14,26H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyUAKNTXVJSXJTEG-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.31
Rot. Bonds8

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 50752358) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID50752358
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H24FN5O2S/c1-4-27(5-2)21-14-20(23-15(3)24-21)25-17-8-10-18(11-9-17)26-30(28,29)19-12-6-16(22)7-13-19/h6-14,26H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyUAKNTXVJSXJTEG-UHFFFAOYSA-N
XLogP4.31
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122296927
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 46270820
5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296879
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
CID 122296515
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122296928
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
N-[[5-[[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122296926
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide (CID 50752358) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide is CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is UAKNTXVJSXJTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-4-27(5-2)21-14-20(23-15(3)24-21)25-17-8-10-18(11-9-17)26-30(28,29)19-12-6-16(22)7-13-19/h6-14,26H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 429.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 50752358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).