tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane

C32H49N3O2SSn — CID 86682383

IUPACtributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2ccc(N3CCN(C)CC3)cc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N3O2S.3C4H9.Sn/c1-16-3-7-19(8-4-16)26(24,25)23-10-9-17-5-6-18(15-20(17)23)22-13-11-21(2)12-14-22;3*1-3-4-2;/h3-9,15H,11-14H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyUSJJPWHOPFDDII-UHFFFAOYSA-N
MW658.54 g/mol
LogP6.99
Rot. Bonds13

About tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane

tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane (PubChem CID 86682383) has the molecular formula C32H49N3O2SSn and a molecular weight of 658.54 g/mol. Its IUPAC name is tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane
PubChem CID86682383
Molecular FormulaC32H49N3O2SSn
Molecular Weight658.54 g/mol
Exact Mass659.26
IUPAC Nametributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc2ccc(N3CCN(C)CC3)cc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N3O2S.3C4H9.Sn/c1-16-3-7-19(8-4-16)26(24,25)23-10-9-17-5-6-18(15-20(17)23)22-13-11-21(2)12-14-22;3*1-3-4-2;/h3-9,15H,11-14H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyUSJJPWHOPFDDII-UHFFFAOYSA-N
XLogP6.99
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole
CID 10154392
4-(4-Methyl-1-piperazinyl)-1-(phenylsulfonyl)-1H-indole
CID 10108884
1-(4-Fluorobenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 23624297
1H-Indole, 1-[[4-(1-methylethyl)phenyl]sulfonyl]-3-(4-methyl-1-piperazinyl)-
CID 23653135
1-(3-Chlorophenyl)sulfonyl-2-methyl-4-piperazin-1-ylindole
CID 44403305
N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
4-(4-(piperazin-1-yl)-1H-indol-1-ylsulfonyl)benzenamine
CID 11566597
2-(1-naphthalen-2-ylsulfonylindol-6-yl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine
CID 44398389
1-(3-Fluorophenyl)sulfonyl-3-methyl-4-piperazin-1-ylindole
CID 168285508
4-[1-(Benzenesulfonyl)indol-2-yl]benzenesulfonamide
CID 127037881
4-[4-(Benzenesulfonyl)-1-piperazinyl]-2-methylquinoline
CID 1164592
3-[(4-Methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 9979009

Frequently Asked Questions

What is the IUPAC name of tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane?
The IUPAC name of tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane (CID 86682383) is tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane.
What is the SMILES notation for tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane?
The canonical SMILES for tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cc2ccc(N3CCN(C)CC3)cc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane?
The InChIKey is USJJPWHOPFDDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O2S.3C4H9.Sn/c1-16-3-7-19(8-4-16)26(24,25)23-10-9-17-5-6-18(15-20(17)23)22-13-11-21(2)12-14-22;3*1-3-4-2;/h3-9,15H,11-14H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane?
tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane has a molecular weight of 658.54 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane is sourced from PubChem (CID 86682383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).