N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

C21H21ClFN5O3S — CID 160967835

IUPACN-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)CC)n2)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-3-19(29)13-9-10-15(23)18(11-13)26-21-24-12-14(22)20(27-21)25-16-7-5-6-8-17(16)28-32(30,31)4-2/h5-12,28H,3-4H2,1-2H3,(H2,24,25,26,27)
InChIKeySXVYTKIQPPVLIM-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.11
Rot. Bonds9

About N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (PubChem CID 160967835) has the molecular formula C21H21ClFN5O3S and a molecular weight of 477.95 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
PubChem CID160967835
Molecular FormulaC21H21ClFN5O3S
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC NameN-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)CC)n2)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-3-19(29)13-9-10-15(23)18(11-13)26-21-24-12-14(22)20(27-21)25-16-7-5-6-8-17(16)28-32(30,31)4-2/h5-12,28H,3-4H2,1-2H3,(H2,24,25,26,27)
InChIKeySXVYTKIQPPVLIM-UHFFFAOYSA-N
XLogP5.11
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
CID 46947589
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159610595
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (CID 160967835) is N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is CCC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)CC)n2)c1.
What is the InChIKey of N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The InChIKey is SXVYTKIQPPVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S/c1-3-19(29)13-9-10-15(23)18(11-13)26-21-24-12-14(22)20(27-21)25-16-7-5-6-8-17(16)28-32(30,31)4-2/h5-12,28H,3-4H2,1-2H3,(H2,24,25,26,27).
What are the key properties of N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide has a molecular weight of 477.95 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 160967835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).