3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide

C20H16ClF6N5O3S — CID 53329689

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H16ClF6N5O3S/c1-28-36(33,34)13-6-7-15(35-18(19(22,23)24)20(25,26)27)14(8-13)32-17-9-16(29-10-30-17)31-12-4-2-11(21)3-5-12/h2-10,18,28H,1H3,(H2,29,30,31,32)
InChIKeyGUUKUEYSTXUNCW-UHFFFAOYSA-N
MW555.89 g/mol
LogP5.40
Rot. Bonds8

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide (PubChem CID 53329689) has the molecular formula C20H16ClF6N5O3S and a molecular weight of 555.89 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide
PubChem CID53329689
Molecular FormulaC20H16ClF6N5O3S
Molecular Weight555.89 g/mol
Exact Mass555.06
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H16ClF6N5O3S/c1-28-36(33,34)13-6-7-15(35-18(19(22,23)24)20(25,26)27)14(8-13)32-17-9-16(29-10-30-17)31-12-4-2-11(21)3-5-12/h2-10,18,28H,1H3,(H2,29,30,31,32)
InChIKeyGUUKUEYSTXUNCW-UHFFFAOYSA-N
XLogP5.40
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 55.40
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]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide (CID 53329689) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide?
The InChIKey is GUUKUEYSTXUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N5O3S/c1-28-36(33,34)13-6-7-15(35-18(19(22,23)24)20(25,26)27)14(8-13)32-17-9-16(29-10-30-17)31-12-4-2-11(21)3-5-12/h2-10,18,28H,1H3,(H2,29,30,31,32).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide has a molecular weight of 555.89 g/mol, XLogP of 5.40, 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]-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzenesulfonamide is sourced from PubChem (CID 53329689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).