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

C33H32Br2N4O5S2 — CID 157218616

IUPAC4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1
InChIInChI=1S/C15H13BrN2O2S.C14H11BrN2O2S.C4H8O/c1-10-3-5-12(6-4-10)21(19,20)18-11(2)9-13-14(16)7-8-17-15(13)18;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;1-2-4-5-3-1/h3-9H,1-2H3;2-9H,1H3;1-4H2
InChIKeyASSFUWICAQYTCX-UHFFFAOYSA-N
MW788.58 g/mol
LogP7.79
Rot. Bonds4

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

4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane (PubChem CID 157218616) has the molecular formula C33H32Br2N4O5S2 and a molecular weight of 788.58 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane.

Molecular Properties

Compound Name4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane
PubChem CID157218616
Molecular FormulaC33H32Br2N4O5S2
Molecular Weight788.58 g/mol
Exact Mass786.02
IUPAC Name4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1
InChIInChI=1S/C15H13BrN2O2S.C14H11BrN2O2S.C4H8O/c1-10-3-5-12(6-4-10)21(19,20)18-11(2)9-13-14(16)7-8-17-15(13)18;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;1-2-4-5-3-1/h3-9H,1-2H3;2-9H,1H3;1-4H2
InChIKeyASSFUWICAQYTCX-UHFFFAOYSA-N
XLogP7.79
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.58
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-2-ethyl-1-(phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 49761636
3-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-B]pyridine
CID 11152320
4-[4-[1-(Benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine
CID 118537446
1-(Benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 137355801
5-Bromo-2-ethyl-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176223613
5-Bromo-3-[2-(difluoromethyl)-4-pyridinyl]-2-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176223654
5-Bromo-3-[6-(difluoromethyl)-3-pyridinyl]-2-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176223665
5-Bromo-2-ethyl-3-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176223677
5-Bromo-1-(4-methylphenyl)sulfonyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
CID 176223684
5-Bromo-3-[6-(difluoromethyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176223700
5-Bromo-3-[2-(difluoromethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 176253640

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane?
The IUPAC name of 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane (CID 157218616) is 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane.
What is the SMILES notation for 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane?
The canonical SMILES for 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane is C1CCOC1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.
What is the InChIKey of 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane?
The InChIKey is ASSFUWICAQYTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S.C14H11BrN2O2S.C4H8O/c1-10-3-5-12(6-4-10)21(19,20)18-11(2)9-13-14(16)7-8-17-15(13)18;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;1-2-4-5-3-1/h3-9H,1-2H3;2-9H,1H3;1-4H2.
What are the key properties of 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane?
4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane has a molecular weight of 788.58 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;oxolane is sourced from PubChem (CID 157218616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).