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

C26H28ClN3O4S — CID 67482840

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1ccccc1-c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C26H28ClN3O4S/c1-34-23-10-6-5-9-19(23)22-15-29-25(16-28-22)30-26(31)20(13-17-7-3-4-8-17)18-11-12-24(21(27)14-18)35(2,32)33/h5-6,9-12,14-17,20H,3-4,7-8,13H2,1-2H3,(H,29,30,31)
InChIKeyHQNWTZCTIKSXJI-UHFFFAOYSA-N
MW514.05 g/mol
LogP5.51
Rot. Bonds8

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

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide (PubChem CID 67482840) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide
PubChem CID67482840
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1ccccc1-c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C26H28ClN3O4S/c1-34-23-10-6-5-9-19(23)22-15-29-25(16-28-22)30-26(31)20(13-17-7-3-4-8-17)18-11-12-24(21(27)14-18)35(2,32)33/h5-6,9-12,14-17,20H,3-4,7-8,13H2,1-2H3,(H,29,30,31)
InChIKeyHQNWTZCTIKSXJI-UHFFFAOYSA-N
XLogP5.51
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide (CID 67482840) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide is COc1ccccc1-c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide?
The InChIKey is HQNWTZCTIKSXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-34-23-10-6-5-9-19(23)22-15-29-25(16-28-22)30-26(31)20(13-17-7-3-4-8-17)18-11-12-24(21(27)14-18)35(2,32)33/h5-6,9-12,14-17,20H,3-4,7-8,13H2,1-2H3,(H,29,30,31).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide has a molecular weight of 514.05 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-methoxyphenyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 67482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).