4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide

C16H15BrF7N5O3S — CID 58891271

IUPAC4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2ncc(Br)c(NCC(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15BrF7N5O3S/c17-11-7-25-13(28-9-1-3-10(4-2-9)33(31,32)27-5-6-30)29-12(11)26-8-14(18,19)15(20,21)16(22,23)24/h1-4,7,27,30H,5-6,8H2,(H2,25,26,28,29)
InChIKeyHNGISIDHOUFLCO-UHFFFAOYSA-N
MW570.29 g/mol
LogP3.50
Rot. Bonds10

About 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide

4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 58891271) has the molecular formula C16H15BrF7N5O3S and a molecular weight of 570.29 g/mol. Its IUPAC name is 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID58891271
Molecular FormulaC16H15BrF7N5O3S
Molecular Weight570.29 g/mol
Exact Mass569.00
IUPAC Name4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2ncc(Br)c(NCC(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15BrF7N5O3S/c17-11-7-25-13(28-9-1-3-10(4-2-9)33(31,32)27-5-6-30)29-12(11)26-8-14(18,19)15(20,21)16(22,23)24/h1-4,7,27,30H,5-6,8H2,(H2,25,26,28,29)
InChIKeyHNGISIDHOUFLCO-UHFFFAOYSA-N
XLogP3.50
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.29
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (CID 58891271) is 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(NCCO)c1ccc(Nc2ncc(Br)c(NCC(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is HNGISIDHOUFLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF7N5O3S/c17-11-7-25-13(28-9-1-3-10(4-2-9)33(31,32)27-5-6-30)29-12(11)26-8-14(18,19)15(20,21)16(22,23)24/h1-4,7,27,30H,5-6,8H2,(H2,25,26,28,29).
What are the key properties of 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 570.29 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(2,2,3,3,4,4,4-heptafluorobutylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 58891271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).