sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate

C16H12ClN2NaO4S — CID 141163484

IUPACsodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
SMILESO=C([O-])CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C16H13ClN2O4S.Na/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12;/h1-5,7-8,10H,6,9H2,(H,20,21);/q;+1/p-1
InChIKeyHMMKEDNZZXJPMX-UHFFFAOYSA-M
MW386.79 g/mol
LogP-1.39
Rot. Bonds5

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

sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate (PubChem CID 141163484) has the molecular formula C16H12ClN2NaO4S and a molecular weight of 386.79 g/mol. Its IUPAC name is sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
PubChem CID141163484
Molecular FormulaC16H12ClN2NaO4S
Molecular Weight386.79 g/mol
Exact Mass386.01
IUPAC Namesodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
SMILESO=C([O-])CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C16H13ClN2O4S.Na/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12;/h1-5,7-8,10H,6,9H2,(H,20,21);/q;+1/p-1
InChIKeyHMMKEDNZZXJPMX-UHFFFAOYSA-M
XLogP-1.39
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate?
The IUPAC name of sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate (CID 141163484) is sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate.
What is the SMILES notation for sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate?
The canonical SMILES for sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate is O=C([O-])CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate?
The InChIKey is HMMKEDNZZXJPMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN2O4S.Na/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12;/h1-5,7-8,10H,6,9H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate?
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate has a molecular weight of 386.79 g/mol, XLogP of -1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate is sourced from PubChem (CID 141163484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).