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

C22H28ClN3O4S — CID 71169865

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
SMILESCC(C)(O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C22H28ClN3O4S/c1-22(2,28)19-12-25-20(13-24-19)26-21(27)16(10-14-6-4-5-7-14)15-8-9-18(17(23)11-15)31(3,29)30/h8-9,11-14,16,28H,4-7,10H2,1-3H3,(H,25,26,27)/t16-/m1/s1
InChIKeyFQZQYVDVSKFDBQ-MRXNPFEDSA-N
MW466.00 g/mol
LogP4.06
Rot. Bonds7

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

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide (PubChem CID 71169865) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
PubChem CID71169865
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
SMILESCC(C)(O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C22H28ClN3O4S/c1-22(2,28)19-12-25-20(13-24-19)26-21(27)16(10-14-6-4-5-7-14)15-8-9-18(17(23)11-15)31(3,29)30/h8-9,11-14,16,28H,4-7,10H2,1-3H3,(H,25,26,27)/t16-/m1/s1
InChIKeyFQZQYVDVSKFDBQ-MRXNPFEDSA-N
XLogP4.06
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide (CID 71169865) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide is CC(C)(O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide?
The InChIKey is FQZQYVDVSKFDBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-22(2,28)19-12-25-20(13-24-19)26-21(27)16(10-14-6-4-5-7-14)15-8-9-18(17(23)11-15)31(3,29)30/h8-9,11-14,16,28H,4-7,10H2,1-3H3,(H,25,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide has a molecular weight of 466.00 g/mol, XLogP of 4.06, 7 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-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 71169865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).