N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide

C19H19F2N5O2S — CID 122296515

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C19H19F2N5O2S/c1-12-22-18(11-19(23-12)26(2)3)24-13-4-6-14(7-5-13)25-29(27,28)15-8-9-16(20)17(21)10-15/h4-11,25H,1-3H3,(H,22,23,24)
InChIKeyPISANNPCZCHJND-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.67
Rot. Bonds6

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 122296515) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID122296515
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C19H19F2N5O2S/c1-12-22-18(11-19(23-12)26(2)3)24-13-4-6-14(7-5-13)25-29(27,28)15-8-9-16(20)17(21)10-15/h4-11,25H,1-3H3,(H,22,23,24)
InChIKeyPISANNPCZCHJND-UHFFFAOYSA-N
XLogP3.67
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.67
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-fluorobenzenesulfonamide
CID 50752358
1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 122296514
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122296927
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46268083
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]formamide
CID 168651654
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide (CID 122296515) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc(N(C)C)n1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is PISANNPCZCHJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-12-22-18(11-19(23-12)26(2)3)24-13-4-6-14(7-5-13)25-29(27,28)15-8-9-16(20)17(21)10-15/h4-11,25H,1-3H3,(H,22,23,24).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 122296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).