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

C22H23F2N5O2S — CID 121032487

IUPAC2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C22H23F2N5O2S/c1-15-13-21(29-11-3-2-4-12-29)27-22(25-15)26-17-6-8-18(9-7-17)28-32(30,31)20-10-5-16(23)14-19(20)24/h5-10,13-14,28H,2-4,11-12H2,1H3,(H,25,26,27)
InChIKeyWYSFRQKZJXNRFE-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.60
Rot. Bonds6

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

2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 121032487) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID121032487
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C22H23F2N5O2S/c1-15-13-21(29-11-3-2-4-12-29)27-22(25-15)26-17-6-8-18(9-7-17)28-32(30,31)20-10-5-16(23)14-19(20)24/h5-10,13-14,28H,2-4,11-12H2,1H3,(H,25,26,27)
InChIKeyWYSFRQKZJXNRFE-UHFFFAOYSA-N
XLogP4.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122287691
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27510286
1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
CID 122287947
1-(4-fluorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
CID 122287695
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]imidazole-4-sulfonamide
CID 122287711
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 46362643
2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297191
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475839
N-(4-tert-butylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910070

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 121032487) is 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)n1.
What is the InChIKey of 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is WYSFRQKZJXNRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-15-13-21(29-11-3-2-4-12-29)27-22(25-15)26-17-6-8-18(9-7-17)28-32(30,31)20-10-5-16(23)14-19(20)24/h5-10,13-14,28H,2-4,11-12H2,1H3,(H,25,26,27).
What are the key properties of 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 121032487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).