N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

C23H20BrN3O3S — CID 66779757

IUPACN-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28/h3-11,13-14H,12H2,1-2H3,(H,25,28)
InChIKeyBXSBJHWESFZRKY-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.65
Rot. Bonds5

About N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (PubChem CID 66779757) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
PubChem CID66779757
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC NameN-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28/h3-11,13-14H,12H2,1-2H3,(H,25,28)
InChIKeyBXSBJHWESFZRKY-UHFFFAOYSA-N
XLogP4.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (CID 66779757) is N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1.
What is the InChIKey of N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The InChIKey is BXSBJHWESFZRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28/h3-11,13-14H,12H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide has a molecular weight of 498.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 66779757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).