2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide

C26H30ClN3O5S — CID 85090201

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide (PubChem CID 85090201) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide
• PubChem CID: 85090201
• Molecular Formula: C26H30ClN3O5S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide
• SMILES: CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C#CC3(O)CCOCC3)cn2)cc1Cl
• InChI: InChI=1S/C26H30ClN3O5S/c1-36(33,34)23-7-6-19(15-22(23)27)21(14-18-4-2-3-5-18)25(31)30-24-17-28-20(16-29-24)8-9-26(32)10-12-35-13-11-26/h6-7,15-18,21,32H,2-5,10-14H2,1H3,(H,29,30,31)
• InChIKey: HMKMFIZHKJWYTI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	3.73
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 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide?

The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide (CID 85090201) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide.

What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide?

The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C#CC3(O)CCOCC3)cn2)cc1Cl.

What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide?

The InChIKey is HMKMFIZHKJWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-36(33,34)23-7-6-19(15-22(23)27)21(14-18-4-2-3-5-18)25(31)30-24-17-28-20(16-29-24)8-9-26(32)10-12-35-13-11-26/h6-7,15-18,21,32H,2-5,10-14H2,1H3,(H,29,30,31).

What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide?

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide has a molecular weight of 532.06 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 85090201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).