4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide

C17H21N3O2S — CID 97218039

IUPAC4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C17H21N3O2S/c18-12-14-11-15(23(19,21)22)5-6-16(14)20-10-4-9-17(13-20)7-2-1-3-8-17/h1-2,5-6,11H,3-4,7-10,13H2,(H2,19,21,22)/t17-/m1/s1
InChIKeyLRZNQHDMLARWJV-QGZVFWFLSA-N
MW331.44 g/mol
LogP2.53
Rot. Bonds2

About 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide

4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide (PubChem CID 97218039) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide
PubChem CID97218039
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C17H21N3O2S/c18-12-14-11-15(23(19,21)22)5-6-16(14)20-10-4-9-17(13-20)7-2-1-3-8-17/h1-2,5-6,11H,3-4,7-10,13H2,(H2,19,21,22)/t17-/m1/s1
InChIKeyLRZNQHDMLARWJV-QGZVFWFLSA-N
XLogP2.53
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
CID 133480905
3-(2-azaspiro[5.5]undec-9-en-2-yl)pyrazine-2-carbonitrile
CID 56790656
5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
CID 79689673
N-[1-(2-cyano-4-sulfamoylphenyl)piperidin-3-yl]-2-methylpropanamide
CID 133354622
3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133334910
4-(2-azaspiro[5.5]undec-9-en-2-yl)pyridine-3-carboxamide
CID 133471225
5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
CID 79689225
3-cyano-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59531708
4-amino-3-cyanobenzenesulfonamide
CID 45080631
3-cyano-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide
CID 59532186
2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
CID 84599399
5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 63160684

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide?
The IUPAC name of 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide (CID 97218039) is 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide?
The canonical SMILES for 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1N1CCC[C@]2(CC=CCC2)C1.
What is the InChIKey of 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide?
The InChIKey is LRZNQHDMLARWJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-12-14-11-15(23(19,21)22)5-6-16(14)20-10-4-9-17(13-20)7-2-1-3-8-17/h1-2,5-6,11H,3-4,7-10,13H2,(H2,19,21,22)/t17-/m1/s1.
What are the key properties of 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide?
4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 97218039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).