N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C20H24BrN3O2S — CID 25206274

IUPACN-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cn1cc(Br)c2cccnc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H24BrN3O2S/c1-5-16(11-24-12-18(21)17-7-6-8-22-20(17)24)23-27(25,26)19-14(3)9-13(2)10-15(19)4/h6-10,12,16,23H,5,11H2,1-4H3/t16-/m0/s1
InChIKeyKEGBPBRJYCQQGS-INIZCTEOSA-N
MW450.40 g/mol
LogP4.48
Rot. Bonds6

About N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25206274) has the molecular formula C20H24BrN3O2S and a molecular weight of 450.40 g/mol. Its IUPAC name is N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25206274
Molecular FormulaC20H24BrN3O2S
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC NameN-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cn1cc(Br)c2cccnc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H24BrN3O2S/c1-5-16(11-24-12-18(21)17-7-6-8-22-20(17)24)23-27(25,26)19-14(3)9-13(2)10-15(19)4/h6-10,12,16,23H,5,11H2,1-4H3/t16-/m0/s1
InChIKeyKEGBPBRJYCQQGS-INIZCTEOSA-N
XLogP4.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25206274) is N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@@H](Cn1cc(Br)c2cccnc21)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is KEGBPBRJYCQQGS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24BrN3O2S/c1-5-16(11-24-12-18(21)17-7-6-8-22-20(17)24)23-27(25,26)19-14(3)9-13(2)10-15(19)4/h6-10,12,16,23H,5,11H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 450.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25206274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).