N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide

C20H16BrN5O3S — CID 118737107

IUPACN-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H16BrN5O3S/c1-12(27)24-14-3-5-15(6-4-14)30(28,29)26-11-17(18-8-9-23-20(22)25-18)16-10-13(21)2-7-19(16)26/h2-11H,1H3,(H,24,27)(H2,22,23,25)
InChIKeyJODZAGOQVCPAIA-UHFFFAOYSA-N
MW486.35 g/mol
LogP3.64
Rot. Bonds4

About N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide

N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide (PubChem CID 118737107) has the molecular formula C20H16BrN5O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide
PubChem CID118737107
Molecular FormulaC20H16BrN5O3S
Molecular Weight486.35 g/mol
Exact Mass485.02
IUPAC NameN-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H16BrN5O3S/c1-12(27)24-14-3-5-15(6-4-14)30(28,29)26-11-17(18-8-9-23-20(22)25-18)16-10-13(21)2-7-19(16)26/h2-11H,1H3,(H,24,27)(H2,22,23,25)
InChIKeyJODZAGOQVCPAIA-UHFFFAOYSA-N
XLogP3.64
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide (CID 118737107) is N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1.
What is the InChIKey of N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide?
The InChIKey is JODZAGOQVCPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3S/c1-12(27)24-14-3-5-15(6-4-14)30(28,29)26-11-17(18-8-9-23-20(22)25-18)16-10-13(21)2-7-19(16)26/h2-11H,1H3,(H,24,27)(H2,22,23,25).
What are the key properties of N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide?
N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide has a molecular weight of 486.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 118737107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).