4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide

C17H23NO2S — CID 129180890

IUPAC4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
SMILESCC/C=C/C1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2
InChIInChI=1S/C17H23NO2S/c1-2-3-6-15-16(17(15)11-4-5-12-17)13-7-9-14(10-8-13)21(18,19)20/h3,6-10,15-16H,2,4-5,11-12H2,1H3,(H2,18,19,20)/b6-3+
InChIKeyVLLJORSKULTIJN-ZZXKWVIFSA-N
MW305.44 g/mol
LogP3.57
Rot. Bonds4

About 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide

4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide (PubChem CID 129180890) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
PubChem CID129180890
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
SMILESCC/C=C/C1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2
InChIInChI=1S/C17H23NO2S/c1-2-3-6-15-16(17(15)11-4-5-12-17)13-7-9-14(10-8-13)21(18,19)20/h3,6-10,15-16H,2,4-5,11-12H2,1H3,(H2,18,19,20)/b6-3+
InChIKeyVLLJORSKULTIJN-ZZXKWVIFSA-N
XLogP3.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropyl]benzenesulfonamide
CID 129180787
4-[1-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2.4]heptan-2-yl]benzenesulfonamide
CID 158075983
4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
CID 130448721
N'-hydroxy-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboximidamide
CID 130455338
CID 67861960
CID 67861960
N-[(1-methylcyclopentyl)methyl]-4-sulfamoylbenzamide
CID 63821642
fluoro 1-ethyl-2-(4-sulfamoylphenyl)cyclopropane-1-carboxylate
CID 174935767
N-[(1-methylcyclohexyl)methyl]-4-sulfamoylbenzamide
CID 103754265
4-N-[[1-(dimethylamino)cyclopentyl]methyl]benzene-1,4-disulfonamide
CID 55663677
2-(4-methylcyclohexylidene)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 75364867
4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118182336
4-[(1S,3S)-3-(5-cyclopentyl-1,2-oxazol-3-yl)-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448310

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide (CID 129180890) is 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide is CC/C=C/C1C(c2ccc(S(N)(=O)=O)cc2)C12CCCC2.
What is the InChIKey of 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
The InChIKey is VLLJORSKULTIJN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-2-3-6-15-16(17(15)11-4-5-12-17)13-7-9-14(10-8-13)21(18,19)20/h3,6-10,15-16H,2,4-5,11-12H2,1H3,(H2,18,19,20)/b6-3+.
What are the key properties of 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide?
4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-but-1-enyl]spiro[2.4]heptan-2-yl]benzenesulfonamide is sourced from PubChem (CID 129180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).