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

C22H24FN5O3S — CID 122297180

IUPAC5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1
InChIInChI=1S/C22H24FN5O3S/c1-15-24-21(14-22(25-15)28-11-3-4-12-28)26-17-6-8-18(9-7-17)27-32(29,30)20-13-16(23)5-10-19(20)31-2/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,25,26)
InChIKeyABDCLXATMXSGLY-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.08
Rot. Bonds7

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

5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122297180) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122297180
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1
InChIInChI=1S/C22H24FN5O3S/c1-15-24-21(14-22(25-15)28-11-3-4-12-28)26-17-6-8-18(9-7-17)27-32(29,30)20-13-16(23)5-10-19(20)31-2/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,25,26)
InChIKeyABDCLXATMXSGLY-UHFFFAOYSA-N
XLogP4.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297191
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
5-fluoro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298710
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297204
3,5-difluoro-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297492
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 122292602
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475839
N-[6-(azepan-1-yl)-3-pyridinyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113015954
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 46362643

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122297180) is 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is ABDCLXATMXSGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-15-24-21(14-22(25-15)28-11-3-4-12-28)26-17-6-8-18(9-7-17)27-32(29,30)20-13-16(23)5-10-19(20)31-2/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).