1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide

C19H22FNO2S — CID 19005251

IUPAC1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide
SMILESCC1(C)CC(c2ccc(F)cc2)=C(C2(S(N)(=O)=O)C=CCC=C2)C1
InChIInChI=1S/C19H22FNO2S/c1-18(2)12-16(14-6-8-15(20)9-7-14)17(13-18)19(24(21,22)23)10-4-3-5-11-19/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyDSFMGKYHEBOMST-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.94
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide

1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide (PubChem CID 19005251) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide
PubChem CID19005251
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide
SMILESCC1(C)CC(c2ccc(F)cc2)=C(C2(S(N)(=O)=O)C=CCC=C2)C1
InChIInChI=1S/C19H22FNO2S/c1-18(2)12-16(14-6-8-15(20)9-7-14)17(13-18)19(24(21,22)23)10-4-3-5-11-19/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyDSFMGKYHEBOMST-UHFFFAOYSA-N
XLogP3.94
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide?
The IUPAC name of 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide (CID 19005251) is 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide is CC1(C)CC(c2ccc(F)cc2)=C(C2(S(N)(=O)=O)C=CCC=C2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide?
The InChIKey is DSFMGKYHEBOMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-18(2)12-16(14-6-8-15(20)9-7-14)17(13-18)19(24(21,22)23)10-4-3-5-11-19/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide?
1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide has a molecular weight of 347.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]cyclohexa-2,5-diene-1-sulfonamide is sourced from PubChem (CID 19005251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).