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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Related Compounds

3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
N-[[(2R)-8-[(E)-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzenesulfonamide
CID 42211197
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658
2-[4-hydroxy-2-[(E)-3-phenylprop-2-enyl]-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
CID 176507014
3-phenyl-1-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 26359616
N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
CID 7509882
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 134061815
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810
N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
CID 113411802
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192
N-(3-cyanophenyl)sulfonyl-2-methyl-1-(2-phenylacetyl)azetidine-2-carboxamide
CID 46948163

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).