3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide

C21H23ClN6O2S — CID 134146955

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H23ClN6O2S/c1-23-31(29,30)17-8-9-19(28-10-2-3-11-28)18(12-17)27-21-13-20(24-14-25-21)26-16-6-4-15(22)5-7-16/h4-9,12-14,23H,2-3,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyQUURBAHYFPLKMK-UHFFFAOYSA-N
MW458.98 g/mol
LogP4.13
Rot. Bonds7

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 134146955) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID134146955
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H23ClN6O2S/c1-23-31(29,30)17-8-9-19(28-10-2-3-11-28)18(12-17)27-21-13-20(24-14-25-21)26-16-6-4-15(22)5-7-16/h4-9,12-14,23H,2-3,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyQUURBAHYFPLKMK-UHFFFAOYSA-N
XLogP4.13
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Bisanilinopyrimidine, 9i
CID 70702156
3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 52934795
3-[(6-anilinopyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
CID 53257415
3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328966
N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328969
4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53329152
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 53329508
4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53329512
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53330551
3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53330554
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 53340104
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 68304271

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 134146955) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is QUURBAHYFPLKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c1-23-31(29,30)17-8-9-19(28-10-2-3-11-28)18(12-17)27-21-13-20(24-14-25-21)26-16-6-4-15(22)5-7-16/h4-9,12-14,23H,2-3,10-11H2,1H3,(H2,24,25,26,27).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 458.98 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 134146955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).