(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide

C21H26ClN3O5S — CID 10073306

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl
InChIInChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28)/t15-,18-/m1/s1
InChIKeyMGXHZTQMLYFNMR-CRAIPNDOSA-N
MW467.98 g/mol
LogP2.86
Rot. Bonds8

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide (PubChem CID 10073306) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide
PubChem CID10073306
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl
InChIInChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28)/t15-,18-/m1/s1
InChIKeyMGXHZTQMLYFNMR-CRAIPNDOSA-N
XLogP2.86
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide (CID 10073306) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide?
The InChIKey is MGXHZTQMLYFNMR-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28)/t15-,18-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide has a molecular weight of 467.98 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 10073306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).