3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide

C17H12N6O3S2 — CID 155599756

IUPAC3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NONc2c(-c3nccs3)cnc3[nH]ccc23)c1
InChIInChI=1S/C17H12N6O3S2/c18-9-11-2-1-3-12(8-11)28(24,25)23-26-22-15-13-4-5-19-16(13)21-10-14(15)17-20-6-7-27-17/h1-8,10,23H,(H2,19,21,22)
InChIKeyBXCGEUBJOWDNGZ-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.80
Rot. Bonds6

About 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide

3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide (PubChem CID 155599756) has the molecular formula C17H12N6O3S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide
PubChem CID155599756
Molecular FormulaC17H12N6O3S2
Molecular Weight412.46 g/mol
Exact Mass412.04
IUPAC Name3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NONc2c(-c3nccs3)cnc3[nH]ccc23)c1
InChIInChI=1S/C17H12N6O3S2/c18-9-11-2-1-3-12(8-11)28(24,25)23-26-22-15-13-4-5-19-16(13)21-10-14(15)17-20-6-7-27-17/h1-8,10,23H,(H2,19,21,22)
InChIKeyBXCGEUBJOWDNGZ-UHFFFAOYSA-N
XLogP2.80
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide?
The IUPAC name of 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide (CID 155599756) is 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NONc2c(-c3nccs3)cnc3[nH]ccc23)c1.
What is the InChIKey of 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide?
The InChIKey is BXCGEUBJOWDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S2/c18-9-11-2-1-3-12(8-11)28(24,25)23-26-22-15-13-4-5-19-16(13)21-10-14(15)17-20-6-7-27-17/h1-8,10,23H,(H2,19,21,22).
What are the key properties of 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide?
3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide is sourced from PubChem (CID 155599756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).