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

C14H16BrFN4O3S — CID 58891063

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br
InChIInChI=1S/C14H16BrFN4O3S/c1-2-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)24(16,22)23/h3-7,9,21H,2,8H2,1H3,(H2,17,18,19,20)/t9-/m1/s1
InChIKeySOIDQVUTNSQPIE-SECBINFHSA-N
MW419.28 g/mol
LogP2.82
Rot. Bonds7

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

4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride (PubChem CID 58891063) has the molecular formula C14H16BrFN4O3S and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
PubChem CID58891063
Molecular FormulaC14H16BrFN4O3S
Molecular Weight419.28 g/mol
Exact Mass418.01
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br
InChIInChI=1S/C14H16BrFN4O3S/c1-2-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)24(16,22)23/h3-7,9,21H,2,8H2,1H3,(H2,17,18,19,20)/t9-/m1/s1
InChIKeySOIDQVUTNSQPIE-SECBINFHSA-N
XLogP2.82
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.82
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-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride (CID 58891063) is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride is CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)F)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The InChIKey is SOIDQVUTNSQPIE-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrFN4O3S/c1-2-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)24(16,22)23/h3-7,9,21H,2,8H2,1H3,(H2,17,18,19,20)/t9-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride?
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride has a molecular weight of 419.28 g/mol, XLogP of 2.82, 7 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-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 58891063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).