4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C22H16Br2N4O2S — CID 123981857

IUPAC4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Br)c(Cc4cc5c(Br)ccnc5[nH]4)cnc32)cc1
InChIInChI=1S/C22H16Br2N4O2S/c1-13-2-4-16(5-3-13)31(29,30)28-9-7-17-20(24)14(12-26-22(17)28)10-15-11-18-19(23)6-8-25-21(18)27-15/h2-9,11-12H,10H2,1H3,(H,25,27)
InChIKeyBIFGEXLCZFNHEC-UHFFFAOYSA-N
MW560.27 g/mol
LogP5.57
Rot. Bonds4

About 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 123981857) has the molecular formula C22H16Br2N4O2S and a molecular weight of 560.27 g/mol. Its IUPAC name is 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID123981857
Molecular FormulaC22H16Br2N4O2S
Molecular Weight560.27 g/mol
Exact Mass557.94
IUPAC Name4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Br)c(Cc4cc5c(Br)ccnc5[nH]4)cnc32)cc1
InChIInChI=1S/C22H16Br2N4O2S/c1-13-2-4-16(5-3-13)31(29,30)28-9-7-17-20(24)14(12-26-22(17)28)10-15-11-18-19(23)6-8-25-21(18)27-15/h2-9,11-12H,10H2,1H3,(H,25,27)
InChIKeyBIFGEXLCZFNHEC-UHFFFAOYSA-N
XLogP5.57
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.27
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
4-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 44527045
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 123981857) is 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2ccc3c(Br)c(Cc4cc5c(Br)ccnc5[nH]4)cnc32)cc1.
What is the InChIKey of 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is BIFGEXLCZFNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N4O2S/c1-13-2-4-16(5-3-13)31(29,30)28-9-7-17-20(24)14(12-26-22(17)28)10-15-11-18-19(23)6-8-25-21(18)27-15/h2-9,11-12H,10H2,1H3,(H,25,27).
What are the key properties of 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 560.27 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123981857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).