2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine

C22H20BrN3O2S — CID 68995217

IUPAC2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-22(2,24)16-10-8-15(9-11-16)20-14-18-19(23)12-13-25-21(18)26(20)29(27,28)17-6-4-3-5-7-17/h3-14H,24H2,1-2H3
InChIKeyNSFNJXWAHQJIFH-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.90
Rot. Bonds4

About 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine

2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine (PubChem CID 68995217) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
PubChem CID68995217
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-22(2,24)16-10-8-15(9-11-16)20-14-18-19(23)12-13-25-21(18)26(20)29(27,28)17-6-4-3-5-7-17/h3-14H,24H2,1-2H3
InChIKeyNSFNJXWAHQJIFH-UHFFFAOYSA-N
XLogP4.90
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine (CID 68995217) is 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine is CC(C)(N)c1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine?
The InChIKey is NSFNJXWAHQJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-22(2,24)16-10-8-15(9-11-16)20-14-18-19(23)12-13-25-21(18)26(20)29(27,28)17-6-4-3-5-7-17/h3-14H,24H2,1-2H3.
What are the key properties of 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine?
2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine has a molecular weight of 470.39 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine is sourced from PubChem (CID 68995217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).