4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride

C13H14BrFN4O3S — CID 58891242

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br
InChIInChI=1S/C13H14BrFN4O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,16,17,18,19)/t8-/m1/s1
InChIKeyVQASKXHBWAXJBZ-MRVPVSSYSA-N
MW405.25 g/mol
LogP2.43
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride (PubChem CID 58891242) has the molecular formula C13H14BrFN4O3S and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
PubChem CID58891242
Molecular FormulaC13H14BrFN4O3S
Molecular Weight405.25 g/mol
Exact Mass404.00
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br
InChIInChI=1S/C13H14BrFN4O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,16,17,18,19)/t8-/m1/s1
InChIKeyVQASKXHBWAXJBZ-MRVPVSSYSA-N
XLogP2.43
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride (CID 58891242) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride is C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The InChIKey is VQASKXHBWAXJBZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14BrFN4O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,16,17,18,19)/t8-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride has a molecular weight of 405.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 58891242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).