2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H14BrF2N5O2S — CID 45482648

IUPAC2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2F)ncc1Br
InChIInChI=1S/C17H14BrF2N5O2S/c1-21-28(26,27)15-5-3-2-4-14(15)23-16-11(18)9-22-17(25-16)24-13-7-6-10(19)8-12(13)20/h2-9,21H,1H3,(H2,22,23,24,25)
InChIKeyYXMUIXGURFNGQP-UHFFFAOYSA-N
MW470.30 g/mol
LogP3.91
Rot. Bonds6

About 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 45482648) has the molecular formula C17H14BrF2N5O2S and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID45482648
Molecular FormulaC17H14BrF2N5O2S
Molecular Weight470.30 g/mol
Exact Mass469.00
IUPAC Name2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2F)ncc1Br
InChIInChI=1S/C17H14BrF2N5O2S/c1-21-28(26,27)15-5-3-2-4-14(15)23-16-11(18)9-22-17(25-16)24-13-7-6-10(19)8-12(13)20/h2-9,21H,1H3,(H2,22,23,24,25)
InChIKeyYXMUIXGURFNGQP-UHFFFAOYSA-N
XLogP3.91
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 45482648) is 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2F)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is YXMUIXGURFNGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2S/c1-21-28(26,27)15-5-3-2-4-14(15)23-16-11(18)9-22-17(25-16)24-13-7-6-10(19)8-12(13)20/h2-9,21H,1H3,(H2,22,23,24,25).
What are the key properties of 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 470.30 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 45482648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).