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

C21H26ClN3O4S2 — CID 90969352

IUPAC3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide
SMILESCS(=O)Cc1cnc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1
InChIInChI=1S/C21H26ClN3O4S2/c1-30(27)13-16-11-24-20(12-23-16)25-21(26)10-17(14-5-3-4-6-14)15-7-8-19(18(22)9-15)31(2,28)29/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,24,25,26)
InChIKeyUJEVDJKLZVEUES-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.71
Rot. Bonds8

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

3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide (PubChem CID 90969352) has the molecular formula C21H26ClN3O4S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide
PubChem CID90969352
Molecular FormulaC21H26ClN3O4S2
Molecular Weight484.04 g/mol
Exact Mass483.11
IUPAC Name3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide
SMILESCS(=O)Cc1cnc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1
InChIInChI=1S/C21H26ClN3O4S2/c1-30(27)13-16-11-24-20(12-23-16)25-21(26)10-17(14-5-3-4-6-14)15-7-8-19(18(22)9-15)31(2,28)29/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,24,25,26)
InChIKeyUJEVDJKLZVEUES-UHFFFAOYSA-N
XLogP3.71
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide?
The IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide (CID 90969352) is 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide is CS(=O)Cc1cnc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1.
What is the InChIKey of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide?
The InChIKey is UJEVDJKLZVEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S2/c1-30(27)13-16-11-24-20(12-23-16)25-21(26)10-17(14-5-3-4-6-14)15-7-8-19(18(22)9-15)31(2,28)29/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide?
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide has a molecular weight of 484.04 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 90969352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).