1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine

C18H18BrN3O2S — CID 73013549

IUPAC1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(C[C@@H]2CCCN2)cc2ccc(Br)nc21
InChIInChI=1S/C18H18BrN3O2S/c19-17-9-8-13-11-15(12-14-5-4-10-20-14)22(18(13)21-17)25(23,24)16-6-2-1-3-7-16/h1-3,6-9,11,14,20H,4-5,10,12H2/t14-/m0/s1
InChIKeyYXMGFYSOSCMLJZ-AWEZNQCLSA-N
MW420.33 g/mol
LogP3.33
Rot. Bonds4

About 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 73013549) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID73013549
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(C[C@@H]2CCCN2)cc2ccc(Br)nc21
InChIInChI=1S/C18H18BrN3O2S/c19-17-9-8-13-11-15(12-14-5-4-10-20-14)22(18(13)21-17)25(23,24)16-6-2-1-3-7-16/h1-3,6-9,11,14,20H,4-5,10,12H2/t14-/m0/s1
InChIKeyYXMGFYSOSCMLJZ-AWEZNQCLSA-N
XLogP3.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(pyrrolidin-2-ylmethylsulfonyl)pyridine;hydrochloride
CID 71636411
2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
CID 76692976
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608787
3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540771
benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate
CID 154481615
1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine
CID 70928829
1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 81456118
N-ethyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607953
(2S)-2-[2-(benzenesulfonyl)ethyl]piperidine
CID 7061650
1-(benzenesulfonyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]indazole
CID 90999914

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine (CID 73013549) is 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1c(C[C@@H]2CCCN2)cc2ccc(Br)nc21.
What is the InChIKey of 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is YXMGFYSOSCMLJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-17-9-8-13-11-15(12-14-5-4-10-20-14)22(18(13)21-17)25(23,24)16-6-2-1-3-7-16/h1-3,6-9,11,14,20H,4-5,10,12H2/t14-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 420.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-bromo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 73013549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).