benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid

C61H46BCl5IN12O10PdS4- — CID 159365537

IUPACbenzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid
SMILESClc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.OB(O)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C18H12ClN3O2S.C12H7ClIN3O2S.C12H8ClN3O2S.C6H7BO2.C6H4ClN3.C6H5ClO2S.CH3.Pd/c19-17-15-11-16(13-7-3-1-4-8-13)22(18(15)21-12-20-17)25(23,24)14-9-5-2-6-10-14;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;;/h1-12H;1-7H;1-8H;1-5,8-9H;1-3H,(H,8,9,10);1-5H;1H3;/q;;;;;;-1;
InChIKeyFELALEZXTSKQGS-UHFFFAOYSA-N
MW1656.78 g/mol
LogP12.28
Rot. Bonds9

About benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid

benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid (PubChem CID 159365537) has the molecular formula C61H46BCl5IN12O10PdS4- and a molecular weight of 1656.78 g/mol. Its IUPAC name is benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid.

Molecular Properties

Compound Namebenzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid
PubChem CID159365537
Molecular FormulaC61H46BCl5IN12O10PdS4-
Molecular Weight1656.78 g/mol
Exact Mass1652.90
IUPAC Namebenzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid
SMILESClc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.OB(O)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C18H12ClN3O2S.C12H7ClIN3O2S.C12H8ClN3O2S.C6H7BO2.C6H4ClN3.C6H5ClO2S.CH3.Pd/c19-17-15-11-16(13-7-3-1-4-8-13)22(18(15)21-12-20-17)25(23,24)14-9-5-2-6-10-14;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;;/h1-12H;1-7H;1-8H;1-5,8-9H;1-3H,(H,8,9,10);1-5H;1H3;/q;;;;;;-1;
InChIKeyFELALEZXTSKQGS-UHFFFAOYSA-N
XLogP12.28
TPSA310.72 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.78
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 157324799
6-[1-(benzenesulfonyl)indol-3-yl]-4-N-cyclopropylpyrimidine-2,4-diamine;6-[1-(benzenesulfonyl)indol-3-yl]-4-N-methylpyrimidine-2,4-diamine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-methylpyrimidine-2,4-diamine;6-(3-chlorophenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 158202769
4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid
CID 158410697
sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine
CID 165016435
2-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-N',N'-bis[[2-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]phenyl]sulfonylamino]benzenesulfonohydrazide
CID 156782675
1-benzyl-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane
CID 157163123
1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane
CID 157163124
CID 157298428
CID 157298428
4-chloro-6-methyl-7H-cyclopenta[d]pyrimidine;4-chloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane
CID 157304689
5-chloro-3-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-5-yl]methyl]-1-phenylsulfanylpyrrolo[2,3-b]pyridine;5-chloro-3-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-chloro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1-phenylsulfanylpyrrolo[2,3-b]pyridine;4-methylcyclohexan-1-amine;tetrahydrate
CID 157444830
1-(benzenesulfonyl)-5-chloro-3-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-chloro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;5-chloro-3-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methylcyclohexan-1-amine
CID 157509784
1-(benzenesulfonyl)-3-(2-chloropyrimidin-4-yl)-2-methylpyrrolo[2,3-b]pyridine;4-N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine
CID 157523574

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid?
The IUPAC name of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid (CID 159365537) is benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid.
What is the SMILES notation for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid?
The canonical SMILES for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid is Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.OB(O)c1ccccc1.[CH3-].[Pd].
What is the InChIKey of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid?
The InChIKey is FELALEZXTSKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S.C12H7ClIN3O2S.C12H8ClN3O2S.C6H7BO2.C6H4ClN3.C6H5ClO2S.CH3.Pd/c19-17-15-11-16(13-7-3-1-4-8-13)22(18(15)21-12-20-17)25(23,24)14-9-5-2-6-10-14;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;;/h1-12H;1-7H;1-8H;1-5,8-9H;1-3H,(H,8,9,10);1-5H;1H3;/q;;;;;;-1;.
What are the key properties of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid?
benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid has a molecular weight of 1656.78 g/mol, XLogP of 12.28, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;carbanide;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;palladium;phenylboronic acid is sourced from PubChem (CID 159365537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).