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

C20H19ClF3N5O3S — CID 53329332

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H19ClF3N5O3S/c1-25-33(30,31)15-6-7-17(32-9-8-20(22,23)24)16(10-15)29-19-11-18(26-12-27-19)28-14-4-2-13(21)3-5-14/h2-7,10-12,25H,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyJUBMHNHUGZDLBO-UHFFFAOYSA-N
MW501.92 g/mol
LogP4.86
Rot. Bonds9

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

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide (PubChem CID 53329332) has the molecular formula C20H19ClF3N5O3S and a molecular weight of 501.92 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
PubChem CID53329332
Molecular FormulaC20H19ClF3N5O3S
Molecular Weight501.92 g/mol
Exact Mass501.08
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H19ClF3N5O3S/c1-25-33(30,31)15-6-7-17(32-9-8-20(22,23)24)16(10-15)29-19-11-18(26-12-27-19)28-14-4-2-13(21)3-5-14/h2-7,10-12,25H,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyJUBMHNHUGZDLBO-UHFFFAOYSA-N
XLogP4.86
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 54.86
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-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide (CID 53329332) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCCC(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-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The InChIKey is JUBMHNHUGZDLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3S/c1-25-33(30,31)15-6-7-17(32-9-8-20(22,23)24)16(10-15)29-19-11-18(26-12-27-19)28-14-4-2-13(21)3-5-14/h2-7,10-12,25H,8-9H2,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonamide has a molecular weight of 501.92 g/mol, XLogP of 4.86, 9 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-(3,3,3-trifluoropropoxy)benzenesulfonamide is sourced from PubChem (CID 53329332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).