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

C21H21F2N5O2S — CID 122287691

IUPAC2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)n1
InChIInChI=1S/C21H21F2N5O2S/c1-14-13-19(28-11-2-3-12-28)26-21(24-14)25-15-7-9-16(10-8-15)27-31(29,30)20-17(22)5-4-6-18(20)23/h4-10,13,27H,2-3,11-12H2,1H3,(H,24,25,26)
InChIKeySBQVZWJTVWWVSP-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.21
Rot. Bonds6

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

2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122287691) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID122287691
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)n1
InChIInChI=1S/C21H21F2N5O2S/c1-14-13-19(28-11-2-3-12-28)26-21(24-14)25-15-7-9-16(10-8-15)27-31(29,30)20-17(22)5-4-6-18(20)23/h4-10,13,27H,2-3,11-12H2,1H3,(H,24,25,26)
InChIKeySBQVZWJTVWWVSP-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

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

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Related Compounds

3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
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-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
CID 122287695
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]imidazole-4-sulfonamide
CID 122287711
1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
CID 122287947
2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 27478661
(E)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenylethenesulfonamide
CID 122287937
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475839
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-1-sulfonamide
CID 122288208

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 122287691) is 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)n1.
What is the InChIKey of 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is SBQVZWJTVWWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-14-13-19(28-11-2-3-12-28)26-21(24-14)25-15-7-9-16(10-8-15)27-31(29,30)20-17(22)5-4-6-18(20)23/h4-10,13,27H,2-3,11-12H2,1H3,(H,24,25,26).
What are the key properties of 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-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 2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122287691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).