3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H17ClF3N5O3S — CID 53329329

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H17ClF3N5O3S/c1-24-32(29,30)14-6-7-16(31-10-19(21,22)23)15(8-14)28-18-9-17(25-11-26-18)27-13-4-2-12(20)3-5-13/h2-9,11,24H,10H2,1H3,(H2,25,26,27,28)
InChIKeyKYZUCJJGVPFWBY-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.47
Rot. Bonds8

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 53329329) has the molecular formula C19H17ClF3N5O3S and a molecular weight of 487.89 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID53329329
Molecular FormulaC19H17ClF3N5O3S
Molecular Weight487.89 g/mol
Exact Mass487.07
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H17ClF3N5O3S/c1-24-32(29,30)14-6-7-16(31-10-19(21,22)23)15(8-14)28-18-9-17(25-11-26-18)27-13-4-2-12(20)3-5-13/h2-9,11,24H,10H2,1H3,(H2,25,26,27,28)
InChIKeyKYZUCJJGVPFWBY-UHFFFAOYSA-N
XLogP4.47
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 53329329) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is KYZUCJJGVPFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3S/c1-24-32(29,30)14-6-7-16(31-10-19(21,22)23)15(8-14)28-18-9-17(25-11-26-18)27-13-4-2-12(20)3-5-13/h2-9,11,24H,10H2,1H3,(H2,25,26,27,28).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 487.89 g/mol, XLogP of 4.47, 8 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-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 53329329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).