3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C21H23N5O4S — CID 155599661

IUPAC3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O2.C7H6N2O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;8-5-6-2-1-3-7(4-6)12(9,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-4H,(H2,9,10,11)
InChIKeyZWZORQQDBHEMGI-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.91
Rot. Bonds5

About 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155599661) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155599661
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O2.C7H6N2O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;8-5-6-2-1-3-7(4-6)12(9,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-4H,(H2,9,10,11)
InChIKeyZWZORQQDBHEMGI-UHFFFAOYSA-N
XLogP2.91
TPSA150.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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US10981906, Example 92
CID 138595340
US10981906, Example 70
CID 138595364
US10981906, Example 132
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US10981906, Example 133
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US10981906, Example 24
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US10981906, Example 94
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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155599661) is 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC1.N#Cc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZWZORQQDBHEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C7H6N2O2S/c1-2-19-14(18)11-8-16-13-10(6-7-15-13)12(11)17-9-4-3-5-9;8-5-6-2-1-3-7(4-6)12(9,10)11/h6-9H,2-5H2,1H3,(H2,15,16,17);1-4H,(H2,9,10,11).
What are the key properties of 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzenesulfonamide;ethyl 4-(cyclobutylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155599661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).