benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C23H15ClI2N6O2S — CID 162176295

IUPACbenzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(I)c2cc(C#N)cnc21.N#Cc1cnc2[nH]cc(I)c2c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C9H6IN3.C8H4IN3.C6H5ClO2S/c1-13-5-8(10)7-2-6(3-11)4-12-9(7)13;9-7-4-12-8-6(7)1-5(2-10)3-11-8;7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1H3;1,3-4H,(H,11,12);1-5H
InChIKeyZOLDMNASFTWIGK-UHFFFAOYSA-N
MW728.74 g/mol
LogP5.70
Rot. Bonds1

About benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 162176295) has the molecular formula C23H15ClI2N6O2S and a molecular weight of 728.74 g/mol. Its IUPAC name is benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Namebenzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID162176295
Molecular FormulaC23H15ClI2N6O2S
Molecular Weight728.74 g/mol
Exact Mass727.88
IUPAC Namebenzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(I)c2cc(C#N)cnc21.N#Cc1cnc2[nH]cc(I)c2c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C9H6IN3.C8H4IN3.C6H5ClO2S/c1-13-5-8(10)7-2-6(3-11)4-12-9(7)13;9-7-4-12-8-6(7)1-5(2-10)3-11-8;7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1H3;1,3-4H,(H,11,12);1-5H
InChIKeyZOLDMNASFTWIGK-UHFFFAOYSA-N
XLogP5.70
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 162176295) is benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(I)c2cc(C#N)cnc21.N#Cc1cnc2[nH]cc(I)c2c1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZOLDMNASFTWIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3.C8H4IN3.C6H5ClO2S/c1-13-5-8(10)7-2-6(3-11)4-12-9(7)13;9-7-4-12-8-6(7)1-5(2-10)3-11-8;7-10(8,9)6-4-2-1-3-5-6/h2,4-5H,1H3;1,3-4H,(H,11,12);1-5H.
What are the key properties of benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 728.74 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;3-iodo-1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 162176295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).