2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide

C21H29ClN4O4S — CID 68945315

IUPAC2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCNCC2(C)C)c(C)cc1Cl
InChIInChI=1S/C21H29ClN4O4S/c1-13-10-17(14(2)9-15(13)22)31(29,30)26-8-7-24-20(28)16(26)11-19(27)25-18-5-6-23-12-21(18,3)4/h7-10,16,18,23H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,27)/t16-,18-/m1/s1
InChIKeyUKZJFSCVRNULLO-SJLPKXTDSA-N
MW469.01 g/mol
LogP1.81
Rot. Bonds5

About 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide

2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide (PubChem CID 68945315) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide
PubChem CID68945315
Molecular FormulaC21H29ClN4O4S
Molecular Weight469.01 g/mol
Exact Mass468.16
IUPAC Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCNCC2(C)C)c(C)cc1Cl
InChIInChI=1S/C21H29ClN4O4S/c1-13-10-17(14(2)9-15(13)22)31(29,30)26-8-7-24-20(28)16(26)11-19(27)25-18-5-6-23-12-21(18,3)4/h7-10,16,18,23H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,27)/t16-,18-/m1/s1
InChIKeyUKZJFSCVRNULLO-SJLPKXTDSA-N
XLogP1.81
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide (CID 68945315) is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCNCC2(C)C)c(C)cc1Cl.
What is the InChIKey of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide?
The InChIKey is UKZJFSCVRNULLO-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H29ClN4O4S/c1-13-10-17(14(2)9-15(13)22)31(29,30)26-8-7-24-20(28)16(26)11-19(27)25-18-5-6-23-12-21(18,3)4/h7-10,16,18,23H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,27)/t16-,18-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide?
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide has a molecular weight of 469.01 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide is sourced from PubChem (CID 68945315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).