(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide

C22H24ClN3O4S — CID 10411992

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl
InChIInChI=1S/C22H24ClN3O4S/c1-31(29,30)20-9-8-16(12-19(20)23)18(11-15-5-2-3-6-15)22(28)26-21-14-24-17(13-25-21)7-4-10-27/h8-9,12-15,18,27H,2-3,5-6,10-11H2,1H3,(H,25,26,28)/t18-/m1/s1
InChIKeyBFPODEUMNZELOT-GOSISDBHSA-N
MW461.97 g/mol
LogP3.18
Rot. Bonds6

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide (PubChem CID 10411992) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide
PubChem CID10411992
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl
InChIInChI=1S/C22H24ClN3O4S/c1-31(29,30)20-9-8-16(12-19(20)23)18(11-15-5-2-3-6-15)22(28)26-21-14-24-17(13-25-21)7-4-10-27/h8-9,12-15,18,27H,2-3,5-6,10-11H2,1H3,(H,25,26,28)/t18-/m1/s1
InChIKeyBFPODEUMNZELOT-GOSISDBHSA-N
XLogP3.18
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide (CID 10411992) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide?
The InChIKey is BFPODEUMNZELOT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-31(29,30)20-9-8-16(12-19(20)23)18(11-15-5-2-3-6-15)22(28)26-21-14-24-17(13-25-21)7-4-10-27/h8-9,12-15,18,27H,2-3,5-6,10-11H2,1H3,(H,25,26,28)/t18-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide has a molecular weight of 461.97 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 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-(3-hydroxyprop-1-ynyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 10411992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).