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

C22H20BrN3O2S — CID 68995219

IUPAC1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-25(2)15-16-8-10-17(11-9-16)21-14-19-20(23)12-13-24-22(19)26(21)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyPOXYINPLFNUZNN-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.76
Rot. Bonds5

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

1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 68995219) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID68995219
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-25(2)15-16-8-10-17(11-9-16)21-14-19-20(23)12-13-24-22(19)26(21)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyPOXYINPLFNUZNN-UHFFFAOYSA-N
XLogP4.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine (CID 68995219) is 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is POXYINPLFNUZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-25(2)15-16-8-10-17(11-9-16)21-14-19-20(23)12-13-24-22(19)26(21)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3.
What are the key properties of 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 470.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68995219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).