2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide

C23H28ClN3O5S — CID 67482684

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(CC3OCCO3)cn2)cc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-33(29,30)20-7-6-16(11-19(20)24)18(10-15-4-2-3-5-15)23(28)27-21-14-25-17(13-26-21)12-22-31-8-9-32-22/h6-7,11,13-15,18,22H,2-5,8-10,12H2,1H3,(H,26,27,28)
InChIKeyGLYXTTNIZPZZJQ-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.75
Rot. Bonds8

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide (PubChem CID 67482684) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
PubChem CID67482684
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(CC3OCCO3)cn2)cc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-33(29,30)20-7-6-16(11-19(20)24)18(10-15-4-2-3-5-15)23(28)27-21-14-25-17(13-26-21)12-22-31-8-9-32-22/h6-7,11,13-15,18,22H,2-5,8-10,12H2,1H3,(H,26,27,28)
InChIKeyGLYXTTNIZPZZJQ-UHFFFAOYSA-N
XLogP3.75
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide (CID 67482684) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(CC3OCCO3)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide?
The InChIKey is GLYXTTNIZPZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-33(29,30)20-7-6-16(11-19(20)24)18(10-15-4-2-3-5-15)23(28)27-21-14-25-17(13-26-21)12-22-31-8-9-32-22/h6-7,11,13-15,18,22H,2-5,8-10,12H2,1H3,(H,26,27,28).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide has a molecular weight of 494.01 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 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-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 67482684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).