N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide

C30H28FN5O3S2 — CID 139298426

About N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide (PubChem CID 139298426) has the molecular formula C30H28FN5O3S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide
• PubChem CID: 139298426
• Molecular Formula: C30H28FN5O3S2
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H28FN5O3S2/c1-22-19-26(14-11-23(22)7-5-18-33-41(37,38)28-15-12-24(31)13-16-28)39-21-29-34-35-30(40-27-9-3-2-4-10-27)36(29)25-8-6-17-32-20-25/h3,6,8-9,11-17,19-20,27,33H,2,4,10,18,21H2,1H3
• InChIKey: WKLSEGSBQLBLSE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide (CID 139298426) is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide?

The InChIKey is WKLSEGSBQLBLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S2/c1-22-19-26(14-11-23(22)7-5-18-33-41(37,38)28-15-12-24(31)13-16-28)39-21-29-34-35-30(40-27-9-3-2-4-10-27)36(29)25-8-6-17-32-20-25/h3,6,8-9,11-17,19-20,27,33H,2,4,10,18,21H2,1H3.

What are the key properties of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide?

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide has a molecular weight of 589.72 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 139298426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).