Basic information
- CAS
710321-76-9- Standard SMILES
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl- InChIKey
MGXHZTQMLYFNMR-CRAIPNDOSA-N- Molecular formula
- C21H26ClN3O5S
- Average molar mass
- 468 g/mol
- Monoisotopic mass
- 467.1281698
Names & identifiers
- Preferred name
- RO-4597014
- IUPAC
- (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide
Names & synonyms
RO4597014I655N5I88OUNII-I655N5I88O710321-76-9RO-4597014Benzeneacetamide, 3-chloro-alpha-(cyclopentylmethyl)-N-(5-((1S)-1,2-dihydroxyethyl)-2-pyrazinyl)-4-(methylsulfonyl)-, (alphaR)-BENZENEACETAMIDE, 3-CHLORO-.ALPHA.-(CYCLOPENTYLMETHYL)-N-(5-((1S)-1,2-DIHYDROXYETHYL)-2-PYRAZINYL)-4-(METHYLSULFONYL)-, (.ALPHA.R)-RefChem:202879CHEMBL2338347SCHEMBL1445792SCHEMBL29411331MGXHZTQMLYFNMR-CRAIPNDOSA-N
Show more names
DTXSID001352381GLXC-25386BDBM50428287(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide(2R)-2-[3-Chloro-4-(methylsulfonyl)phenyl]-3-cyclopentyl-N-{5-[(1S)-1,2-dihydroxyethyl]-2-pyrazinyl}propanamide2(R)-(3-chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-[5-(1 (S),2-dihydroxy-ethyl)-pyrazin-2-yl]-propionamide2(R)-(3-chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-[5-(1(S),2-dihydroxy-ethyl)-pyrazin-2-yl]-propionamide
Database identifiers
- CAS
710321-76-9- PubChem CID
- 10073306
- DTXSID
DTXSID001352381- ChEMBL
CHEMBL2338347- UNII
- I655N5I88O
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 698
Related reactions
4 records
Compound notes
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