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

C21H26ClN3O5S2 — CID 10051679

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

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide (PubChem CID 10051679) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
• PubChem CID: 10051679
• Molecular Formula: C21H26ClN3O5S2
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.10
• IUPAC Name: (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
• SMILES: CS(=O)(=O)Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
• InChI: InChI=1S/C21H26ClN3O5S2/c1-31(27,28)13-16-11-24-20(12-23-16)25-21(26)17(9-14-5-3-4-6-14)15-7-8-19(18(22)10-15)32(2,29)30/h7-8,10-12,14,17H,3-6,9,13H2,1-2H3,(H,24,25,26)/t17-/m1/s1
• InChIKey: QOJCHOUNEOJSGO-QGZVFWFLSA-N
• XLogP: 3.38
• TPSA: 123.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide?

The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide (CID 10051679) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide.

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

The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide is CS(=O)(=O)Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.

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

The InChIKey is QOJCHOUNEOJSGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26ClN3O5S2/c1-31(27,28)13-16-11-24-20(12-23-16)25-21(26)17(9-14-5-3-4-6-14)15-7-8-19(18(22)10-15)32(2,29)30/h7-8,10-12,14,17H,3-6,9,13H2,1-2H3,(H,24,25,26)/t17-/m1/s1.

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

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide has a molecular weight of 500.04 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 10051679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).