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

C22H28ClN3O6S — CID 10074618

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@@H](O)CO)cn2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S/c1-33(30,31)19-7-6-15(9-18(19)23)17(8-14-4-2-3-5-14)22(29)26-20-10-25-21(11-24-20)32-13-16(28)12-27/h6-7,9-11,14,16-17,27-28H,2-5,8,12-13H2,1H3,(H,24,26,29)/t16-,17+/m0/s1
InChIKeyVLNCSFSUMBLRSP-DLBZAZTESA-N
MW498.00 g/mol
LogP2.57
Rot. Bonds10

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

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide (PubChem CID 10074618) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide
PubChem CID10074618
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@@H](O)CO)cn2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S/c1-33(30,31)19-7-6-15(9-18(19)23)17(8-14-4-2-3-5-14)22(29)26-20-10-25-21(11-24-20)32-13-16(28)12-27/h6-7,9-11,14,16-17,27-28H,2-5,8,12-13H2,1H3,(H,24,26,29)/t16-,17+/m0/s1
InChIKeyVLNCSFSUMBLRSP-DLBZAZTESA-N
XLogP2.57
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide (CID 10074618) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@@H](O)CO)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide?
The InChIKey is VLNCSFSUMBLRSP-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-33(30,31)19-7-6-15(9-18(19)23)17(8-14-4-2-3-5-14)22(29)26-20-10-25-21(11-24-20)32-13-16(28)12-27/h6-7,9-11,14,16-17,27-28H,2-5,8,12-13H2,1H3,(H,24,26,29)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide has a molecular weight of 498.00 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]propanamide is sourced from PubChem (CID 10074618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).