2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine

C17H18ClN3O2S — CID 45487112

IUPAC2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc21
InChIInChI=1S/C17H18ClN3O2S/c1-20(2)10-11-21-12-15(17-14(21)8-9-16(18)19-17)24(22,23)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyRNLOOHHYFIYFAF-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.08
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine

2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine (PubChem CID 45487112) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine
PubChem CID45487112
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc21
InChIInChI=1S/C17H18ClN3O2S/c1-20(2)10-11-21-12-15(17-14(21)8-9-16(18)19-17)24(22,23)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyRNLOOHHYFIYFAF-UHFFFAOYSA-N
XLogP3.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine (CID 45487112) is 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc21.
What is the InChIKey of 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine?
The InChIKey is RNLOOHHYFIYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-20(2)10-11-21-12-15(17-14(21)8-9-16(18)19-17)24(22,23)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine?
2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine has a molecular weight of 363.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 45487112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).