4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane

C27H28Br2N4O5S — CID 158308976

IUPAC4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane
SMILESC1CCOC1.COc1cc(Br)c2cc[nH]c2n1.COc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C15H13BrN2O3S.C8H7BrN2O.C4H8O/c1-10-3-5-11(6-4-10)22(19,20)18-8-7-12-13(16)9-14(21-2)17-15(12)18;1-12-7-4-6(9)5-2-3-10-8(5)11-7;1-2-4-5-3-1/h3-9H,1-2H3;2-4H,1H3,(H,10,11);1-4H2
InChIKeyGNLDJZPLQFIJOY-UHFFFAOYSA-N
MW680.42 g/mol
LogP6.48
Rot. Bonds4

About 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane

4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane (PubChem CID 158308976) has the molecular formula C27H28Br2N4O5S and a molecular weight of 680.42 g/mol. Its IUPAC name is 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane.

Molecular Properties

Compound Name4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane
PubChem CID158308976
Molecular FormulaC27H28Br2N4O5S
Molecular Weight680.42 g/mol
Exact Mass678.01
IUPAC Name4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane
SMILESC1CCOC1.COc1cc(Br)c2cc[nH]c2n1.COc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C15H13BrN2O3S.C8H7BrN2O.C4H8O/c1-10-3-5-11(6-4-10)22(19,20)18-8-7-12-13(16)9-14(21-2)17-15(12)18;1-12-7-4-6(9)5-2-3-10-8(5)11-7;1-2-4-5-3-1/h3-9H,1-2H3;2-4H,1H3,(H,10,11);1-4H2
InChIKeyGNLDJZPLQFIJOY-UHFFFAOYSA-N
XLogP6.48
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.42
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-methyl-benzenesulfonamide
CID 90114403
[5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-yl]-(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amine
CID 67199844
5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
CID 67199845
N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 135201044
4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 146333212
4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide
CID 146333337
N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide
CID 150091762
N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide
CID 150624497
1-(Benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine
CID 164572884
N-[2-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3,3-trifluoropropyl]-4-methylbenzenesulfonamide
CID 166558349
N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 117078823
4-{4-[(3,3-difluoro-1-pyrrolidinyl)sulfonyl]-2-methoxyphenyl}-1H-pyrrolo[2,3-b]pyridine
CID 171914816

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane?
The IUPAC name of 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane (CID 158308976) is 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane.
What is the SMILES notation for 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane?
The canonical SMILES for 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane is C1CCOC1.COc1cc(Br)c2cc[nH]c2n1.COc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.
What is the InChIKey of 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane?
The InChIKey is GNLDJZPLQFIJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S.C8H7BrN2O.C4H8O/c1-10-3-5-11(6-4-10)22(19,20)18-8-7-12-13(16)9-14(21-2)17-15(12)18;1-12-7-4-6(9)5-2-3-10-8(5)11-7;1-2-4-5-3-1/h3-9H,1-2H3;2-4H,1H3,(H,10,11);1-4H2.
What are the key properties of 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane?
4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane has a molecular weight of 680.42 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-6-methoxy-1H-pyrrolo[2,3-b]pyridine;oxolane is sourced from PubChem (CID 158308976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).