4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide

C26H19ClN6O2S2 — CID 69201130

About 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide

4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide (PubChem CID 69201130) has the molecular formula C26H19ClN6O2S2 and a molecular weight of 547.07 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide
• PubChem CID: 69201130
• Molecular Formula: C26H19ClN6O2S2
• Molecular Weight: 547.07 g/mol
• Exact Mass: 546.07
• IUPAC Name: 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide
• SMILES: O=S(=O)(NCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H19ClN6O2S2/c27-20-4-6-22(7-5-20)37(34,35)30-9-1-2-21-11-19(14-36-21)25-24-12-18-10-17(13-33-16-28-15-29-33)3-8-23(18)26(24)32-31-25/h3-8,10-11,14-16,30H,9,12-13H2,(H,31,32)
• InChIKey: ZLMLSEFRFNKSTP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide (CID 69201130) is 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide is O=S(=O)(NCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide?

The InChIKey is ZLMLSEFRFNKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O2S2/c27-20-4-6-22(7-5-20)37(34,35)30-9-1-2-21-11-19(14-36-21)25-24-12-18-10-17(13-33-16-28-15-29-33)3-8-23(18)26(24)32-31-25/h3-8,10-11,14-16,30H,9,12-13H2,(H,31,32).

What are the key properties of 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide?

4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 547.07 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 69201130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).