2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C21H21F2N5O2S — CID 122297191

IUPAC2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C21H21F2N5O2S/c1-14-24-20(13-21(25-14)28-10-2-3-11-28)26-16-5-7-17(8-6-16)27-31(29,30)19-12-15(22)4-9-18(19)23/h4-9,12-13,27H,2-3,10-11H2,1H3,(H,24,25,26)
InChIKeyPNTSDHRWDDMWTM-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.21
Rot. Bonds6

About 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122297191) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122297191
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C21H21F2N5O2S/c1-14-24-20(13-21(25-14)28-10-2-3-11-28)26-16-5-7-17(8-6-16)27-31(29,30)19-12-15(22)4-9-18(19)23/h4-9,12-13,27H,2-3,10-11H2,1H3,(H,24,25,26)
InChIKeyPNTSDHRWDDMWTM-UHFFFAOYSA-N
XLogP4.21
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297180
N-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
CID 50753160
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
3,5-difluoro-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297492
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348624
2,5-difluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 26843103
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-(2,4-difluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868570
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122297191) is 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is PNTSDHRWDDMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-14-24-20(13-21(25-14)28-10-2-3-11-28)26-16-5-7-17(8-6-16)27-31(29,30)19-12-15(22)4-9-18(19)23/h4-9,12-13,27H,2-3,10-11H2,1H3,(H,24,25,26).
What are the key properties of 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).