4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C17H15ClN2O3S — CID 175140553

IUPAC4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCO/C=C\c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H15ClN2O3S/c1-12-3-5-14(6-4-12)24(21,22)20-9-7-15-16(18)13(8-10-23-2)11-19-17(15)20/h3-11H,1-2H3/b10-8-
InChIKeySIMBFSYDEVZKJN-NTMALXAHSA-N
MW362.84 g/mol
LogP3.85
Rot. Bonds4

About 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 175140553) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID175140553
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCO/C=C\c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H15ClN2O3S/c1-12-3-5-14(6-4-12)24(21,22)20-9-7-15-16(18)13(8-10-23-2)11-19-17(15)20/h3-11H,1-2H3/b10-8-
InChIKeySIMBFSYDEVZKJN-NTMALXAHSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine
CID 129131323
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
CID 164970592
CID 164970592
3-bromo-2-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175998187
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
1-(4-methylphenyl)sulfonyl-4-N-piperidin-1-ylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 150240734
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
1-(benzenesulfonyl)-4-chloro-5-phenylpyrrolo[2,3-b]pyridine
CID 68762479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 175140553) is 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is CO/C=C\c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.
What is the InChIKey of 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is SIMBFSYDEVZKJN-NTMALXAHSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-12-3-5-14(6-4-12)24(21,22)20-9-7-15-16(18)13(8-10-23-2)11-19-17(15)20/h3-11H,1-2H3/b10-8-.
What are the key properties of 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 362.84 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175140553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).