N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide

C22H17BrFN3O4S — CID 59740993

IUPACN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H17BrFN3O4S/c1-13-3-6-16(7-4-13)32(29,30)27-12-17(23)21-20(9-10-25-22(21)27)31-19-8-5-15(11-18(19)24)26-14(2)28/h3-12H,1-2H3,(H,26,28)
InChIKeyKRKMTSWFEKZLTP-UHFFFAOYSA-N
MW518.36 g/mol
LogP5.23
Rot. Bonds5

About N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide

N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide (PubChem CID 59740993) has the molecular formula C22H17BrFN3O4S and a molecular weight of 518.36 g/mol. Its IUPAC name is N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide
PubChem CID59740993
Molecular FormulaC22H17BrFN3O4S
Molecular Weight518.36 g/mol
Exact Mass517.01
IUPAC NameN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H17BrFN3O4S/c1-13-3-6-16(7-4-13)32(29,30)27-12-17(23)21-20(9-10-25-22(21)27)31-19-8-5-15(11-18(19)24)26-14(2)28/h3-12H,1-2H3,(H,26,28)
InChIKeyKRKMTSWFEKZLTP-UHFFFAOYSA-N
XLogP5.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide?
The IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide (CID 59740993) is N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide is CC(=O)Nc1ccc(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1.
What is the InChIKey of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide?
The InChIKey is KRKMTSWFEKZLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O4S/c1-13-3-6-16(7-4-13)32(29,30)27-12-17(23)21-20(9-10-25-22(21)27)31-19-8-5-15(11-18(19)24)26-14(2)28/h3-12H,1-2H3,(H,26,28).
What are the key properties of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide?
N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide has a molecular weight of 518.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]acetamide is sourced from PubChem (CID 59740993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).