1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine

C13H9N5O3S — CID 45267361

IUPAC1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine
SMILESNc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1
InChIInChI=1S/C13H9N5O3S/c14-8-6-11-9(15-7-8)4-5-18(11)22(19,20)12-3-1-2-10-13(12)17-21-16-10/h1-7H,14H2
InChIKeyCLCQRCXCSJSVKF-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.39
Rot. Bonds2

About 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine

1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine (PubChem CID 45267361) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine
PubChem CID45267361
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine
SMILESNc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1
InChIInChI=1S/C13H9N5O3S/c14-8-6-11-9(15-7-8)4-5-18(11)22(19,20)12-3-1-2-10-13(12)17-21-16-10/h1-7H,14H2
InChIKeyCLCQRCXCSJSVKF-UHFFFAOYSA-N
XLogP1.39
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine (CID 45267361) is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine is Nc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine?
The InChIKey is CLCQRCXCSJSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3S/c14-8-6-11-9(15-7-8)4-5-18(11)22(19,20)12-3-1-2-10-13(12)17-21-16-10/h1-7H,14H2.
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine?
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine has a molecular weight of 315.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-amine is sourced from PubChem (CID 45267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).