4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene

C25H40FNO2S — CID 142959219

IUPAC4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene
SMILESC/C=C(\C)C1=C(c2ccc(S(N)(=O)=O)cc2)CC(C)(C)C1.C=CC(=C)F.CC.CC
InChIInChI=1S/C17H23NO2S.C4H5F.2C2H6/c1-5-12(2)15-10-17(3,4)11-16(15)13-6-8-14(9-7-13)21(18,19)20;1-3-4(2)5;2*1-2/h5-9H,10-11H2,1-4H3,(H2,18,19,20);3H,1-2H2;2*1-2H3/b12-5+;;;
InChIKeyWZCAZNBCODZBSS-VEQYZDBVSA-N
MW437.67 g/mol
LogP7.58
Rot. Bonds4

About 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene

4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene (PubChem CID 142959219) has the molecular formula C25H40FNO2S and a molecular weight of 437.67 g/mol. Its IUPAC name is 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene.

Molecular Properties

Compound Name4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene
PubChem CID142959219
Molecular FormulaC25H40FNO2S
Molecular Weight437.67 g/mol
Exact Mass437.28
IUPAC Name4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene
SMILESC/C=C(\C)C1=C(c2ccc(S(N)(=O)=O)cc2)CC(C)(C)C1.C=CC(=C)F.CC.CC
InChIInChI=1S/C17H23NO2S.C4H5F.2C2H6/c1-5-12(2)15-10-17(3,4)11-16(15)13-6-8-14(9-7-13)21(18,19)20;1-3-4(2)5;2*1-2/h5-9H,10-11H2,1-4H3,(H2,18,19,20);3H,1-2H2;2*1-2H3/b12-5+;;;
InChIKeyWZCAZNBCODZBSS-VEQYZDBVSA-N
XLogP7.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene?
The IUPAC name of 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene (CID 142959219) is 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene.
What is the SMILES notation for 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene?
The canonical SMILES for 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene is C/C=C(\C)C1=C(c2ccc(S(N)(=O)=O)cc2)CC(C)(C)C1.C=CC(=C)F.CC.CC.
What is the InChIKey of 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene?
The InChIKey is WZCAZNBCODZBSS-VEQYZDBVSA-N. The full InChI is InChI=1S/C17H23NO2S.C4H5F.2C2H6/c1-5-12(2)15-10-17(3,4)11-16(15)13-6-8-14(9-7-13)21(18,19)20;1-3-4(2)5;2*1-2/h5-9H,10-11H2,1-4H3,(H2,18,19,20);3H,1-2H2;2*1-2H3/b12-5+;;;.
What are the key properties of 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene?
4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene has a molecular weight of 437.67 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-but-2-en-2-yl]-4,4-dimethylcyclopenten-1-yl]benzenesulfonamide;ethane;2-fluorobuta-1,3-diene is sourced from PubChem (CID 142959219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).