tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane

C52H74F2N4O4S2Sn2 — CID 159118409

IUPACtributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1.CCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C14H10FN2O2S.6C4H9.2Sn/c2*1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;6*1-3-4-2;;/h2*2-6,8-9H,1H3;6*1,3-4H2,2H3;;
InChIKeyKFJJTTUZOBYJEB-UHFFFAOYSA-N
MW1158.74 g/mol
LogP13.55
Rot. Bonds24

About tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane

tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane (PubChem CID 159118409) has the molecular formula C52H74F2N4O4S2Sn2 and a molecular weight of 1158.74 g/mol. Its IUPAC name is tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane
PubChem CID159118409
Molecular FormulaC52H74F2N4O4S2Sn2
Molecular Weight1158.74 g/mol
Exact Mass1160.32
IUPAC Nametributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1.CCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C14H10FN2O2S.6C4H9.2Sn/c2*1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;6*1-3-4-2;;/h2*2-6,8-9H,1H3;6*1,3-4H2,2H3;;
InChIKeyKFJJTTUZOBYJEB-UHFFFAOYSA-N
XLogP13.55
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.74
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane
CID 86682383
5-(3-methoxy-2,6-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-tributylstannylpyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130208
1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354613
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085
tributyl-[1-(4-methylphenyl)sulfonyl-3-phenylmethoxypyrazol-4-yl]stannane
CID 67014928
5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
CID 177130136
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
1-(benzenesulfonyl)-2-ethyl-5-(3-fluorophenyl)pyrrolo[2,3-b]pyridine
CID 68951720
6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175965023
5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435

Frequently Asked Questions

What is the IUPAC name of tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane?
The IUPAC name of tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane (CID 159118409) is tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane.
What is the SMILES notation for tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane?
The canonical SMILES for tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1.CCCC[Sn](CCCC)(CCCC)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane?
The InChIKey is KFJJTTUZOBYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10FN2O2S.6C4H9.2Sn/c2*1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;6*1-3-4-2;;/h2*2-6,8-9H,1H3;6*1,3-4H2,2H3;;.
What are the key properties of tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane?
tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane has a molecular weight of 1158.74 g/mol, XLogP of 13.55, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane is sourced from PubChem (CID 159118409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).