5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol

C20H20N4O5S — CID 154139545

IUPAC5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
SMILESO=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CC2CC1CC2O
InChIInChI=1S/C20H20N4O5S/c25-18-10-12-8-13(18)9-16(12)22-19-15-6-7-23(20(15)21-11-17(19)24(26)27)30(28,29)14-4-2-1-3-5-14/h1-7,11-13,16,18,25H,8-10H2,(H,21,22)
InChIKeyJJFUAGLFMYVFIG-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.75
Rot. Bonds5

About 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol

5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol (PubChem CID 154139545) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
PubChem CID154139545
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
SMILESO=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CC2CC1CC2O
InChIInChI=1S/C20H20N4O5S/c25-18-10-12-8-13(18)9-16(12)22-19-15-6-7-23(20(15)21-11-17(19)24(26)27)30(28,29)14-4-2-1-3-5-14/h1-7,11-13,16,18,25H,8-10H2,(H,21,22)
InChIKeyJJFUAGLFMYVFIG-UHFFFAOYSA-N
XLogP2.75
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol (CID 154139545) is 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol is O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CC2CC1CC2O.
What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is JJFUAGLFMYVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-18-10-12-8-13(18)9-16(12)22-19-15-6-7-23(20(15)21-11-17(19)24(26)27)30(28,29)14-4-2-1-3-5-14/h1-7,11-13,16,18,25H,8-10H2,(H,21,22).
What are the key properties of 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol?
5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 428.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 154139545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).