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

C28H21Br2ClN4O4S2 — CID 161108552

IUPAC3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1
InChIInChI=1S/C14H10BrClN2O2S.C14H11BrN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17/h2-8H,1H3;2-9H,1H3
InChIKeyUJJVUKYWCCFDBE-UHFFFAOYSA-N
MW736.90 g/mol
LogP7.34
Rot. Bonds4

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

3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 161108552) has the molecular formula C28H21Br2ClN4O4S2 and a molecular weight of 736.90 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID161108552
Molecular FormulaC28H21Br2ClN4O4S2
Molecular Weight736.90 g/mol
Exact Mass733.91
IUPAC Name3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1
InChIInChI=1S/C14H10BrClN2O2S.C14H11BrN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17/h2-8H,1H3;2-9H,1H3
InChIKeyUJJVUKYWCCFDBE-UHFFFAOYSA-N
XLogP7.34
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

4-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 44527045
5-Bromo-4-Chloro-7-Tosyl-7H-Pyrrolo[2,3-D]Pyrimidine
CID 57750282
1-(2-Bromophenyl)sulfonyl-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine
CID 172436404
3-Bromo-1-((4-methylphenyl)sulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 21669155
1-(4-Chlorobenzenesulfonyl)-4-(2-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}ethyl)piperazine
CID 53145457
1-(3-Chlorobenzenesulfonyl)-4-(2-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}ethyl)piperazine
CID 53145472
1-(2-Chlorobenzenesulfonyl)-4-(2-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}ethyl)piperazine
CID 53145475
4-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 8167268
1H-Pyrrolo[2,3-B]pyridine, 5-bromo-1-[(4-methylphenyl)sulfonyl]-
CID 22477353
4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 37818649
9-(Benzenesulfonyl)-6-bromo-4-chloropyrido[2,3-b]indole
CID 44185533
9-benzenesulfonyl-6-bromo-3-chloro-9H-pyrido[2,3-b]indole
CID 46186439

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 161108552) is 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.
What is the InChIKey of 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is UJJVUKYWCCFDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2S.C14H11BrN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17/h2-8H,1H3;2-9H,1H3.
What are the key properties of 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 736.90 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161108552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).