4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C17H16N2O2S — CID 23370533

IUPAC4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCc1ncccc1C1=CCC=C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-15(6-3-11-19-12)17-5-2-4-16(17)13-7-9-14(10-8-13)22(18,20)21/h3-11H,2H2,1H3,(H2,18,20,21)
InChIKeyUBFGFKXMNGKCOA-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.91
Rot. Bonds3

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

4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370533) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370533
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCc1ncccc1C1=CCC=C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-15(6-3-11-19-12)17-5-2-4-16(17)13-7-9-14(10-8-13)22(18,20)21/h3-11H,2H2,1H3,(H2,18,20,21)
InChIKeyUBFGFKXMNGKCOA-UHFFFAOYSA-N
XLogP2.91
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370533) is 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide is Cc1ncccc1C1=CCC=C1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is UBFGFKXMNGKCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-15(6-3-11-19-12)17-5-2-4-16(17)13-7-9-14(10-8-13)22(18,20)21/h3-11H,2H2,1H3,(H2,18,20,21).
What are the key properties of 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methyl-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).