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

C20H24ClN3O4S2 — CID 10096248

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide
SMILESCS(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C20H24ClN3O4S2/c1-29(26)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)30(2,27)28/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-,29?/m1/s1
InChIKeySXHFVJNXGCUJRL-YHVXIASJSA-N
MW470.02 g/mol
LogP3.57
Rot. Bonds7

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

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide (PubChem CID 10096248) has the molecular formula C20H24ClN3O4S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide
PubChem CID10096248
Molecular FormulaC20H24ClN3O4S2
Molecular Weight470.02 g/mol
Exact Mass469.09
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide
SMILESCS(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C20H24ClN3O4S2/c1-29(26)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)30(2,27)28/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-,29?/m1/s1
InChIKeySXHFVJNXGCUJRL-YHVXIASJSA-N
XLogP3.57
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.57
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-methylsulfinylpyrazin-2-yl)propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide (CID 10096248) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide is CS(=O)c1cnc(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-methylsulfinylpyrazin-2-yl)propanamide?
The InChIKey is SXHFVJNXGCUJRL-YHVXIASJSA-N. The full InChI is InChI=1S/C20H24ClN3O4S2/c1-29(26)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)30(2,27)28/h7-8,10-13,15H,3-6,9H2,1-2H3,(H,22,24,25)/t15-,29?/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methylsulfinylpyrazin-2-yl)propanamide has a molecular weight of 470.02 g/mol, XLogP of 3.57, 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-methylsulfinylpyrazin-2-yl)propanamide is sourced from PubChem (CID 10096248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).