2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C21H16F2N4O2S2 — CID 69134910

IUPAC2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1csc(-c2cc(Nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3)ncn2)c1
InChIInChI=1S/C21H16F2N4O2S2/c1-13-9-19(30-11-13)18-10-20(25-12-24-18)26-14-5-7-15(8-6-14)27-31(28,29)21-16(22)3-2-4-17(21)23/h2-12,27H,1H3,(H,24,25,26)
InChIKeyLPNTXDMQTKLJMD-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.34
Rot. Bonds6

About 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134910) has the molecular formula C21H16F2N4O2S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134910
Molecular FormulaC21H16F2N4O2S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1csc(-c2cc(Nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3)ncn2)c1
InChIInChI=1S/C21H16F2N4O2S2/c1-13-9-19(30-11-13)18-10-20(25-12-24-18)26-14-5-7-15(8-6-14)27-31(28,29)21-16(22)3-2-4-17(21)23/h2-12,27H,1H3,(H,24,25,26)
InChIKeyLPNTXDMQTKLJMD-UHFFFAOYSA-N
XLogP5.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-N-[4-[[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136465
2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134946
N-(3,4-dimethylphenyl)-2,6-difluorobenzenesulfonamide
CID 4793269
N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 3844257
N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 11407795
2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69135898
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058
N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine
CID 69159457
2,6-difluoro-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 122292392
N-[2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 25138206
4-N-(2,6-difluorophenyl)-6-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112865260

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134910) is 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1csc(-c2cc(Nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3)ncn2)c1.
What is the InChIKey of 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is LPNTXDMQTKLJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2/c1-13-9-19(30-11-13)18-10-20(25-12-24-18)26-14-5-7-15(8-6-14)27-31(28,29)21-16(22)3-2-4-17(21)23/h2-12,27H,1H3,(H,24,25,26).
What are the key properties of 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).