4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H15Cl2N5O2S — CID 53329152

IUPAC4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H15Cl2N5O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,1H3,(H2,21,22,23,24)
InChIKeyXJAMSALTZIVTMV-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.18
Rot. Bonds6

About 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53329152) has the molecular formula C17H15Cl2N5O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53329152
Molecular FormulaC17H15Cl2N5O2S
Molecular Weight424.31 g/mol
Exact Mass423.03
IUPAC Name4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H15Cl2N5O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,1H3,(H2,21,22,23,24)
InChIKeyXJAMSALTZIVTMV-UHFFFAOYSA-N
XLogP4.18
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bisanilinopyrimidine, 9i
CID 70702156
Bisanilinopyrimidine, 9d
CID 70702151
Bisanilinopyrimidine, 9n
CID 70702161
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53257414
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-(methylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328967
N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328969
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53329152) is 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is XJAMSALTZIVTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,1H3,(H2,21,22,23,24).
What are the key properties of 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 424.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53329152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).