(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide

C20H24ClN3O3S2 — CID 10366670

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide
SMILESCSc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C20H24ClN3O3S2/c1-28-19-12-22-18(11-23-19)24-20(25)15(9-13-5-3-4-6-13)14-7-8-17(16(21)10-14)29(2,26)27/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-/m1/s1
InChIKeyXHGUXJHPFQFDCQ-OAHLLOKOSA-N
MW454.02 g/mol
LogP4.56
Rot. Bonds7

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide (PubChem CID 10366670) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide
PubChem CID10366670
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide
SMILESCSc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C20H24ClN3O3S2/c1-28-19-12-22-18(11-23-19)24-20(25)15(9-13-5-3-4-6-13)14-7-8-17(16(21)10-14)29(2,26)27/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-/m1/s1
InChIKeyXHGUXJHPFQFDCQ-OAHLLOKOSA-N
XLogP4.56
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide (CID 10366670) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide is CSc1cnc(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-methylsulfanylpyrazin-2-yl)propanamide?
The InChIKey is XHGUXJHPFQFDCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-28-19-12-22-18(11-23-19)24-20(25)15(9-13-5-3-4-6-13)14-7-8-17(16(21)10-14)29(2,26)27/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide has a molecular weight of 454.02 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfanylpyrazin-2-yl)propanamide is sourced from PubChem (CID 10366670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).