4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide

C18H17FN2O2S — CID 23370430

IUPAC4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCC1(C)C=C(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(F)cn2)=C1
InChIInChI=1S/C18H17FN2O2S/c1-18(2)9-15(12-3-6-14(7-4-12)24(20,22)23)16(10-18)17-8-5-13(19)11-21-17/h3-11H,1-2H3,(H2,20,22,23)
InChIKeyZFWJMOHBWHXHTC-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.37
Rot. Bonds3

About 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370430) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370430
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCC1(C)C=C(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(F)cn2)=C1
InChIInChI=1S/C18H17FN2O2S/c1-18(2)9-15(12-3-6-14(7-4-12)24(20,22)23)16(10-18)17-8-5-13(19)11-21-17/h3-11H,1-2H3,(H2,20,22,23)
InChIKeyZFWJMOHBWHXHTC-UHFFFAOYSA-N
XLogP3.37
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370457
2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine
CID 23370662
4-[3,3-difluoro-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370539
4-[3,3-difluoro-5-(6-fluoro-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370535
4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 19936927
4-[3,3-bis(fluoromethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370647
dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate
CID 23370409
6-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]pyridine-3-sulfonamide
CID 22907342
4-[7-(5-chloro-2-pyridinyl)spiro[3.4]octa-5,7-dien-6-yl]benzenesulfonamide
CID 22907459
methyl 3-(4-fluorophenyl)-4-(5-sulfamoyl-2-pyridinyl)cyclopenta-2,4-diene-1-carboxylate
CID 23370371
4-(6-pyridin-2-ylspiro[2.4]hepta-4,6-dien-5-yl)benzenesulfonamide
CID 22907514
4-[7-(6-fluoro-3-pyridinyl)spiro[3.4]octa-5,7-dien-6-yl]benzenesulfonamide
CID 22907465

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370430) is 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide is CC1(C)C=C(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(F)cn2)=C1.
What is the InChIKey of 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is ZFWJMOHBWHXHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-18(2)9-15(12-3-6-14(7-4-12)24(20,22)23)16(10-18)17-8-5-13(19)11-21-17/h3-11H,1-2H3,(H2,20,22,23).
What are the key properties of 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-fluoro-2-pyridinyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).