5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H16ClF4N5O3S — CID 67324418

IUPAC5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1CF
InChIInChI=1S/C19H16ClF4N5O3S/c20-12-1-3-13(4-2-12)28-17-7-18(27-10-26-17)29-14-6-16(33(25,30)31)11(8-21)5-15(14)32-9-19(22,23)24/h1-7,10H,8-9H2,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyYHXACKIFTRPRBP-UHFFFAOYSA-N
MW505.88 g/mol
LogP4.68
Rot. Bonds8

About 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 67324418) has the molecular formula C19H16ClF4N5O3S and a molecular weight of 505.88 g/mol. Its IUPAC name is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID67324418
Molecular FormulaC19H16ClF4N5O3S
Molecular Weight505.88 g/mol
Exact Mass505.06
IUPAC Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1CF
InChIInChI=1S/C19H16ClF4N5O3S/c20-12-1-3-13(4-2-12)28-17-7-18(27-10-26-17)29-14-6-16(33(25,30)31)11(8-21)5-15(14)32-9-19(22,23)24/h1-7,10H,8-9H2,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyYHXACKIFTRPRBP-UHFFFAOYSA-N
XLogP4.68
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 67324418) is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is NS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OCC(F)(F)F)cc1CF.
What is the InChIKey of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is YHXACKIFTRPRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O3S/c20-12-1-3-13(4-2-12)28-17-7-18(27-10-26-17)29-14-6-16(33(25,30)31)11(8-21)5-15(14)32-9-19(22,23)24/h1-7,10H,8-9H2,(H2,25,30,31)(H2,26,27,28,29).
What are the key properties of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 505.88 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 67324418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).