3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide

C23H25N3O2S — CID 170505793

IUPAC3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC2CC23CCN(C/C=C/c2ccccc2)CC3)c1
InChIInChI=1S/C23H25N3O2S/c24-18-20-8-4-10-21(16-20)29(27,28)25-22-17-23(22)11-14-26(15-12-23)13-5-9-19-6-2-1-3-7-19/h1-10,16,22,25H,11-15,17H2/b9-5+
InChIKeyBDAHBKBBBIUFFT-WEVVVXLNSA-N
MW407.54 g/mol
LogP3.40
Rot. Bonds6

About 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide

3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide (PubChem CID 170505793) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide
PubChem CID170505793
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC2CC23CCN(C/C=C/c2ccccc2)CC3)c1
InChIInChI=1S/C23H25N3O2S/c24-18-20-8-4-10-21(16-20)29(27,28)25-22-17-23(22)11-14-26(15-12-23)13-5-9-19-6-2-1-3-7-19/h1-10,16,22,25H,11-15,17H2/b9-5+
InChIKeyBDAHBKBBBIUFFT-WEVVVXLNSA-N
XLogP3.40
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide (CID 170505793) is 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NC2CC23CCN(C/C=C/c2ccccc2)CC3)c1.
What is the InChIKey of 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide?
The InChIKey is BDAHBKBBBIUFFT-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H25N3O2S/c24-18-20-8-4-10-21(16-20)29(27,28)25-22-17-23(22)11-14-26(15-12-23)13-5-9-19-6-2-1-3-7-19/h1-10,16,22,25H,11-15,17H2/b9-5+.
What are the key properties of 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide?
3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octan-2-yl]benzenesulfonamide is sourced from PubChem (CID 170505793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).