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

C21H18BrN3O2S — CID 66778359

IUPAC[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25/h2-10,12-13H,11,23H2,1H3
InChIKeyICGMEEUGNYXHBU-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.47
Rot. Bonds4

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

[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine (PubChem CID 66778359) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
PubChem CID66778359
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25/h2-10,12-13H,11,23H2,1H3
InChIKeyICGMEEUGNYXHBU-UHFFFAOYSA-N
XLogP4.47
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine
CID 59700039
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646789
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 175823133
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 10416758

Frequently Asked Questions

What is the IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine (CID 66778359) is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1.
What is the InChIKey of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine?
The InChIKey is ICGMEEUGNYXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25/h2-10,12-13H,11,23H2,1H3.
What are the key properties of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine?
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine has a molecular weight of 456.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine is sourced from PubChem (CID 66778359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).